1 subroutine etotal(energia,fact)
2 implicit real*8 (a-h,o-z)
4 include 'DIMENSIONS.ZSCOPT'
10 cMS$ATTRIBUTES C :: proc_proc
13 include 'COMMON.IOUNITS'
14 double precision energia(0:max_ene),energia1(0:max_ene+1)
20 include 'COMMON.FFIELD'
21 include 'COMMON.DERIV'
22 include 'COMMON.INTERACT'
23 include 'COMMON.SBRIDGE'
24 include 'COMMON.CHAIN'
25 double precision fact(6)
26 cd write(iout, '(a,i2)')'Calling etotal ipot=',ipot
27 cd print *,'nnt=',nnt,' nct=',nct
29 C Compute the side-chain and electrostatic interaction energy
31 goto (101,102,103,104,105) ipot
32 C Lennard-Jones potential.
33 101 call elj(evdw,evdw_t)
34 cd print '(a)','Exit ELJ'
36 C Lennard-Jones-Kihara potential (shifted).
37 102 call eljk(evdw,evdw_t)
39 C Berne-Pechukas potential (dilated LJ, angular dependence).
40 103 call ebp(evdw,evdw_t)
42 C Gay-Berne potential (shifted LJ, angular dependence).
43 104 call egb(evdw,evdw_t)
45 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
46 105 call egbv(evdw,evdw_t)
48 C Calculate electrostatic (H-bonding) energy of the main chain.
50 106 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
52 C Calculate excluded-volume interaction energy between peptide groups
55 call escp(evdw2,evdw2_14)
57 c Calculate the bond-stretching energy
60 c write (iout,*) "estr",estr
62 C Calculate the disulfide-bridge and other energy and the contributions
63 C from other distance constraints.
64 cd print *,'Calling EHPB'
66 cd print *,'EHPB exitted succesfully.'
68 C Calculate the virtual-bond-angle energy.
71 cd print *,'Bend energy finished.'
73 C Calculate the SC local energy.
76 cd print *,'SCLOC energy finished.'
78 C Calculate the virtual-bond torsional energy.
80 cd print *,'nterm=',nterm
81 call etor(etors,edihcnstr,fact(1))
83 C 6/23/01 Calculate double-torsional energy
85 call etor_d(etors_d,fact(2))
87 C 21/5/07 Calculate local sicdechain correlation energy
89 call eback_sc_corr(esccor)
91 C 12/1/95 Multi-body terms
95 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
96 & .or. wturn6.gt.0.0d0) then
97 c print *,"calling multibody_eello"
98 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
99 c write (*,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
100 c print *,ecorr,ecorr5,ecorr6,eturn6
102 if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
103 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
105 c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
107 etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
109 & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
110 & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
111 & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
112 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
113 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
114 & +wbond*estr+wsccor*fact(1)*esccor
116 etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
117 & +welec*fact(1)*(ees+evdw1)
118 & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
119 & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
120 & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
121 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
122 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
123 & +wbond*estr+wsccor*fact(1)*esccor
128 energia(2)=evdw2-evdw2_14
145 energia(8)=eello_turn3
146 energia(9)=eello_turn4
155 energia(20)=edihcnstr
160 if (isnan(etot).ne.0) energia(0)=1.0d+99
162 if (isnan(etot)) energia(0)=1.0d+99
167 idumm=proc_proc(etot,i)
169 call proc_proc(etot,i)
171 if(i.eq.1)energia(0)=1.0d+99
178 C Sum up the components of the Cartesian gradient.
183 gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
184 & welec*fact(1)*gelc(j,i)+wvdwpp*gvdwpp(j,i)+
186 & wstrain*ghpbc(j,i)+
187 & wcorr*fact(3)*gradcorr(j,i)+
188 & wel_loc*fact(2)*gel_loc(j,i)+
189 & wturn3*fact(2)*gcorr3_turn(j,i)+
190 & wturn4*fact(3)*gcorr4_turn(j,i)+
191 & wcorr5*fact(4)*gradcorr5(j,i)+
192 & wcorr6*fact(5)*gradcorr6(j,i)+
193 & wturn6*fact(5)*gcorr6_turn(j,i)+
194 & wsccor*fact(2)*gsccorc(j,i)
195 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
197 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
198 & wsccor*fact(2)*gsccorx(j,i)
203 gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
204 & welec*fact(1)*gelc(j,i)+wstrain*ghpbc(j,i)+
206 & wcorr*fact(3)*gradcorr(j,i)+
207 & wel_loc*fact(2)*gel_loc(j,i)+
208 & wturn3*fact(2)*gcorr3_turn(j,i)+
209 & wturn4*fact(3)*gcorr4_turn(j,i)+
210 & wcorr5*fact(4)*gradcorr5(j,i)+
211 & wcorr6*fact(5)*gradcorr6(j,i)+
212 & wturn6*fact(5)*gcorr6_turn(j,i)+
213 & wsccor*fact(2)*gsccorc(j,i)
214 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
216 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
217 & wsccor*fact(1)*gsccorx(j,i)
224 gloc(i,icg)=gloc(i,icg)+wcorr*fact(3)*gcorr_loc(i)
225 & +wcorr5*fact(4)*g_corr5_loc(i)
226 & +wcorr6*fact(5)*g_corr6_loc(i)
227 & +wturn4*fact(3)*gel_loc_turn4(i)
228 & +wturn3*fact(2)*gel_loc_turn3(i)
229 & +wturn6*fact(5)*gel_loc_turn6(i)
230 & +wel_loc*fact(2)*gel_loc_loc(i)
235 C------------------------------------------------------------------------
236 subroutine enerprint(energia,fact)
237 implicit real*8 (a-h,o-z)
239 include 'DIMENSIONS.ZSCOPT'
240 include 'COMMON.IOUNITS'
241 include 'COMMON.FFIELD'
242 include 'COMMON.SBRIDGE'
243 double precision energia(0:max_ene),fact(6)
245 evdw=energia(1)+fact(6)*energia(21)
247 evdw2=energia(2)+energia(17)
259 eello_turn3=energia(8)
260 eello_turn4=energia(9)
261 eello_turn6=energia(10)
268 edihcnstr=energia(20)
271 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,
273 & estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
274 & etors_d,wtor_d*fact(2),ehpb,wstrain,
275 & ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),
276 & eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
277 & eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
278 & esccor,wsccor*fact(1),edihcnstr,ebr*nss,etot
279 10 format (/'Virtual-chain energies:'//
280 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
281 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
282 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p elec)'/
283 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
284 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
285 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
286 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
287 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
288 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
289 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
290 & ' (SS bridges & dist. cnstr.)'/
291 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
292 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
293 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
294 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
295 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
296 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
297 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
298 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
299 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
300 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
301 & 'ETOT= ',1pE16.6,' (total)')
303 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),estr,wbond,
304 & ebe,wang,escloc,wscloc,etors,wtor*fact(1),etors_d,wtor_d*fact2,
305 & ehpb,wstrain,ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),
306 & ecorr6,wcorr6*fact(5),eel_loc,wel_loc*fact(2),
307 & eello_turn3,wturn3*fact(2),eello_turn4,wturn4*fact(3),
308 & eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
309 & edihcnstr,ebr*nss,etot
310 10 format (/'Virtual-chain energies:'//
311 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
312 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
313 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
314 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
315 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
316 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
317 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
318 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
319 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
320 & ' (SS bridges & dist. cnstr.)'/
321 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
322 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
323 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
324 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
325 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
326 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
327 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
328 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
329 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
330 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
331 & 'ETOT= ',1pE16.6,' (total)')
335 C-----------------------------------------------------------------------
336 subroutine elj(evdw,evdw_t)
338 C This subroutine calculates the interaction energy of nonbonded side chains
339 C assuming the LJ potential of interaction.
341 implicit real*8 (a-h,o-z)
343 include 'DIMENSIONS.ZSCOPT'
344 include "DIMENSIONS.COMPAR"
345 parameter (accur=1.0d-10)
348 include 'COMMON.LOCAL'
349 include 'COMMON.CHAIN'
350 include 'COMMON.DERIV'
351 include 'COMMON.INTERACT'
352 include 'COMMON.TORSION'
353 include 'COMMON.ENEPS'
354 include 'COMMON.SBRIDGE'
355 include 'COMMON.NAMES'
356 include 'COMMON.IOUNITS'
357 include 'COMMON.CONTACTS'
361 cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
364 eneps_temp(j,i)=0.0d0
371 if (itypi.eq.ntyp1) cycle
372 itypi1=iabs(itype(i+1))
379 C Calculate SC interaction energy.
382 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
383 cd & 'iend=',iend(i,iint)
384 do j=istart(i,iint),iend(i,iint)
386 if (itypj.eq.ntyp1) cycle
390 C Change 12/1/95 to calculate four-body interactions
391 rij=xj*xj+yj*yj+zj*zj
393 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
394 eps0ij=eps(itypi,itypj)
396 e1=fac*fac*aa(itypi,itypj)
397 e2=fac*bb(itypi,itypj)
399 ij=icant(itypi,itypj)
400 eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
401 eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
402 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
403 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
404 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
405 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
406 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
407 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
408 if (bb(itypi,itypj).gt.0.0d0) then
415 C Calculate the components of the gradient in DC and X
417 fac=-rrij*(e1+evdwij)
422 gvdwx(k,i)=gvdwx(k,i)-gg(k)
423 gvdwx(k,j)=gvdwx(k,j)+gg(k)
427 gvdwc(l,k)=gvdwc(l,k)+gg(l)
432 C 12/1/95, revised on 5/20/97
434 C Calculate the contact function. The ith column of the array JCONT will
435 C contain the numbers of atoms that make contacts with the atom I (of numbers
436 C greater than I). The arrays FACONT and GACONT will contain the values of
437 C the contact function and its derivative.
439 C Uncomment next line, if the correlation interactions include EVDW explicitly.
440 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
441 C Uncomment next line, if the correlation interactions are contact function only
442 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
444 sigij=sigma(itypi,itypj)
445 r0ij=rs0(itypi,itypj)
447 C Check whether the SC's are not too far to make a contact.
450 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
451 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
453 if (fcont.gt.0.0D0) then
454 C If the SC-SC distance if close to sigma, apply spline.
455 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
456 cAdam & fcont1,fprimcont1)
457 cAdam fcont1=1.0d0-fcont1
458 cAdam if (fcont1.gt.0.0d0) then
459 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
460 cAdam fcont=fcont*fcont1
462 C Uncomment following 4 lines to have the geometric average of the epsilon0's
463 cga eps0ij=1.0d0/dsqrt(eps0ij)
465 cga gg(k)=gg(k)*eps0ij
467 cga eps0ij=-evdwij*eps0ij
468 C Uncomment for AL's type of SC correlation interactions.
470 num_conti=num_conti+1
472 facont(num_conti,i)=fcont*eps0ij
473 fprimcont=eps0ij*fprimcont/rij
475 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
476 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
477 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
478 C Uncomment following 3 lines for Skolnick's type of SC correlation.
479 gacont(1,num_conti,i)=-fprimcont*xj
480 gacont(2,num_conti,i)=-fprimcont*yj
481 gacont(3,num_conti,i)=-fprimcont*zj
482 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
483 cd write (iout,'(2i3,3f10.5)')
484 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
490 num_cont(i)=num_conti
495 gvdwc(j,i)=expon*gvdwc(j,i)
496 gvdwx(j,i)=expon*gvdwx(j,i)
500 C******************************************************************************
504 C To save time, the factor of EXPON has been extracted from ALL components
505 C of GVDWC and GRADX. Remember to multiply them by this factor before further
508 C******************************************************************************
511 C-----------------------------------------------------------------------------
512 subroutine eljk(evdw,evdw_t)
514 C This subroutine calculates the interaction energy of nonbonded side chains
515 C assuming the LJK potential of interaction.
517 implicit real*8 (a-h,o-z)
519 include 'DIMENSIONS.ZSCOPT'
520 include "DIMENSIONS.COMPAR"
523 include 'COMMON.LOCAL'
524 include 'COMMON.CHAIN'
525 include 'COMMON.DERIV'
526 include 'COMMON.INTERACT'
527 include 'COMMON.ENEPS'
528 include 'COMMON.IOUNITS'
529 include 'COMMON.NAMES'
534 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
537 eneps_temp(j,i)=0.0d0
544 if (itypi.eq.ntyp1) cycle
545 itypi1=iabs(itype(i+1))
550 C Calculate SC interaction energy.
553 do j=istart(i,iint),iend(i,iint)
555 if (itypj.eq.ntyp1) cycle
559 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
561 e_augm=augm(itypi,itypj)*fac_augm
564 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
565 fac=r_shift_inv**expon
566 e1=fac*fac*aa(itypi,itypj)
567 e2=fac*bb(itypi,itypj)
569 ij=icant(itypi,itypj)
570 eneps_temp(1,ij)=eneps_temp(1,ij)+(e1+a_augm)
571 & /dabs(eps(itypi,itypj))
572 eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps(itypi,itypj)
573 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
574 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
575 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
576 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
577 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
578 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
579 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
580 if (bb(itypi,itypj).gt.0.0d0) then
587 C Calculate the components of the gradient in DC and X
589 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
594 gvdwx(k,i)=gvdwx(k,i)-gg(k)
595 gvdwx(k,j)=gvdwx(k,j)+gg(k)
599 gvdwc(l,k)=gvdwc(l,k)+gg(l)
609 gvdwc(j,i)=expon*gvdwc(j,i)
610 gvdwx(j,i)=expon*gvdwx(j,i)
616 C-----------------------------------------------------------------------------
617 subroutine ebp(evdw,evdw_t)
619 C This subroutine calculates the interaction energy of nonbonded side chains
620 C assuming the Berne-Pechukas potential of interaction.
622 implicit real*8 (a-h,o-z)
624 include 'DIMENSIONS.ZSCOPT'
625 include "DIMENSIONS.COMPAR"
628 include 'COMMON.LOCAL'
629 include 'COMMON.CHAIN'
630 include 'COMMON.DERIV'
631 include 'COMMON.NAMES'
632 include 'COMMON.INTERACT'
633 include 'COMMON.ENEPS'
634 include 'COMMON.IOUNITS'
635 include 'COMMON.CALC'
637 c double precision rrsave(maxdim)
643 eneps_temp(j,i)=0.0d0
648 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
649 c if (icall.eq.0) then
657 if (itypi.eq.ntyp1) cycle
658 itypi1=iabs(itype(i+1))
662 dxi=dc_norm(1,nres+i)
663 dyi=dc_norm(2,nres+i)
664 dzi=dc_norm(3,nres+i)
665 dsci_inv=vbld_inv(i+nres)
667 C Calculate SC interaction energy.
670 do j=istart(i,iint),iend(i,iint)
673 if (itypj.eq.ntyp1) cycle
674 dscj_inv=vbld_inv(j+nres)
675 chi1=chi(itypi,itypj)
676 chi2=chi(itypj,itypi)
683 alf12=0.5D0*(alf1+alf2)
684 C For diagnostics only!!!
697 dxj=dc_norm(1,nres+j)
698 dyj=dc_norm(2,nres+j)
699 dzj=dc_norm(3,nres+j)
700 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
701 cd if (icall.eq.0) then
707 C Calculate the angle-dependent terms of energy & contributions to derivatives.
709 C Calculate whole angle-dependent part of epsilon and contributions
711 fac=(rrij*sigsq)**expon2
712 e1=fac*fac*aa(itypi,itypj)
713 e2=fac*bb(itypi,itypj)
714 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
715 eps2der=evdwij*eps3rt
716 eps3der=evdwij*eps2rt
717 evdwij=evdwij*eps2rt*eps3rt
718 ij=icant(itypi,itypj)
719 aux=eps1*eps2rt**2*eps3rt**2
720 eneps_temp(1,ij)=eneps_temp(1,ij)+e1*aux
721 & /dabs(eps(itypi,itypj))
722 eneps_temp(2,ij)=eneps_temp(2,ij)+e2*aux/eps(itypi,itypj)
723 if (bb(itypi,itypj).gt.0.0d0) then
730 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
731 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
732 write (iout,'(2(a3,i3,2x),15(0pf7.3))')
733 & restyp(itypi),i,restyp(itypj),j,
734 & epsi,sigm,chi1,chi2,chip1,chip2,
735 & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
736 & om1,om2,om12,1.0D0/dsqrt(rrij),
739 C Calculate gradient components.
740 e1=e1*eps1*eps2rt**2*eps3rt**2
741 fac=-expon*(e1+evdwij)
744 C Calculate radial part of the gradient
748 C Calculate the angular part of the gradient and sum add the contributions
749 C to the appropriate components of the Cartesian gradient.
758 C-----------------------------------------------------------------------------
759 subroutine egb(evdw,evdw_t)
761 C This subroutine calculates the interaction energy of nonbonded side chains
762 C assuming the Gay-Berne potential of interaction.
764 implicit real*8 (a-h,o-z)
766 include 'DIMENSIONS.ZSCOPT'
767 include "DIMENSIONS.COMPAR"
770 include 'COMMON.LOCAL'
771 include 'COMMON.CHAIN'
772 include 'COMMON.DERIV'
773 include 'COMMON.NAMES'
774 include 'COMMON.INTERACT'
775 include 'COMMON.ENEPS'
776 include 'COMMON.IOUNITS'
777 include 'COMMON.CALC'
784 eneps_temp(j,i)=0.0d0
787 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
791 c if (icall.gt.0) lprn=.true.
795 if (itypi.eq.ntyp1) cycle
796 itypi1=iabs(itype(i+1))
800 dxi=dc_norm(1,nres+i)
801 dyi=dc_norm(2,nres+i)
802 dzi=dc_norm(3,nres+i)
803 dsci_inv=vbld_inv(i+nres)
805 C Calculate SC interaction energy.
808 do j=istart(i,iint),iend(i,iint)
811 if (itypj.eq.ntyp1) cycle
812 dscj_inv=vbld_inv(j+nres)
813 sig0ij=sigma(itypi,itypj)
814 chi1=chi(itypi,itypj)
815 chi2=chi(itypj,itypi)
822 alf12=0.5D0*(alf1+alf2)
823 C For diagnostics only!!!
836 dxj=dc_norm(1,nres+j)
837 dyj=dc_norm(2,nres+j)
838 dzj=dc_norm(3,nres+j)
839 c write (iout,*) i,j,xj,yj,zj
840 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
842 C Calculate angle-dependent terms of energy and contributions to their
846 sig=sig0ij*dsqrt(sigsq)
847 rij_shift=1.0D0/rij-sig+sig0ij
848 C I hate to put IF's in the loops, but here don't have another choice!!!!
849 if (rij_shift.le.0.0D0) then
854 c---------------------------------------------------------------
855 rij_shift=1.0D0/rij_shift
857 e1=fac*fac*aa(itypi,itypj)
858 e2=fac*bb(itypi,itypj)
859 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
860 eps2der=evdwij*eps3rt
861 eps3der=evdwij*eps2rt
862 evdwij=evdwij*eps2rt*eps3rt
863 if (bb(itypi,itypj).gt.0) then
868 ij=icant(itypi,itypj)
869 aux=eps1*eps2rt**2*eps3rt**2
870 eneps_temp(1,ij)=eneps_temp(1,ij)+aux*e1
871 & /dabs(eps(itypi,itypj))
872 eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
873 c write (iout,*) "i",i," j",j," itypi",itypi," itypj",itypj,
874 c & " ij",ij," eneps",aux*e1/dabs(eps(itypi,itypj)),
875 c & aux*e2/eps(itypi,itypj)
877 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
878 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
880 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
881 & restyp(itypi),i,restyp(itypj),j,
882 & epsi,sigm,chi1,chi2,chip1,chip2,
883 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
884 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
886 write (iout,*) "partial sum", evdw, evdw_t
890 C Calculate gradient components.
891 e1=e1*eps1*eps2rt**2*eps3rt**2
892 fac=-expon*(e1+evdwij)*rij_shift
895 C Calculate the radial part of the gradient
899 C Calculate angular part of the gradient.
907 C-----------------------------------------------------------------------------
908 subroutine egbv(evdw,evdw_t)
910 C This subroutine calculates the interaction energy of nonbonded side chains
911 C assuming the Gay-Berne-Vorobjev potential of interaction.
913 implicit real*8 (a-h,o-z)
915 include 'DIMENSIONS.ZSCOPT'
916 include "DIMENSIONS.COMPAR"
919 include 'COMMON.LOCAL'
920 include 'COMMON.CHAIN'
921 include 'COMMON.DERIV'
922 include 'COMMON.NAMES'
923 include 'COMMON.INTERACT'
924 include 'COMMON.ENEPS'
925 include 'COMMON.IOUNITS'
926 include 'COMMON.CALC'
933 eneps_temp(j,i)=0.0d0
938 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
941 c if (icall.gt.0) lprn=.true.
945 if (itypi.eq.ntyp1) cycle
946 itypi1=iabs(itype(i+1))
950 dxi=dc_norm(1,nres+i)
951 dyi=dc_norm(2,nres+i)
952 dzi=dc_norm(3,nres+i)
953 dsci_inv=vbld_inv(i+nres)
955 C Calculate SC interaction energy.
958 do j=istart(i,iint),iend(i,iint)
961 if (itypj.eq.ntyp1) cycle
962 dscj_inv=vbld_inv(j+nres)
963 sig0ij=sigma(itypi,itypj)
965 chi1=chi(itypi,itypj)
966 chi2=chi(itypj,itypi)
973 alf12=0.5D0*(alf1+alf2)
974 C For diagnostics only!!!
987 dxj=dc_norm(1,nres+j)
988 dyj=dc_norm(2,nres+j)
989 dzj=dc_norm(3,nres+j)
990 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
992 C Calculate angle-dependent terms of energy and contributions to their
996 sig=sig0ij*dsqrt(sigsq)
997 rij_shift=1.0D0/rij-sig+r0ij
998 C I hate to put IF's in the loops, but here don't have another choice!!!!
999 if (rij_shift.le.0.0D0) then
1004 c---------------------------------------------------------------
1005 rij_shift=1.0D0/rij_shift
1006 fac=rij_shift**expon
1007 e1=fac*fac*aa(itypi,itypj)
1008 e2=fac*bb(itypi,itypj)
1009 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1010 eps2der=evdwij*eps3rt
1011 eps3der=evdwij*eps2rt
1012 fac_augm=rrij**expon
1013 e_augm=augm(itypi,itypj)*fac_augm
1014 evdwij=evdwij*eps2rt*eps3rt
1015 if (bb(itypi,itypj).gt.0.0d0) then
1016 evdw=evdw+evdwij+e_augm
1018 evdw_t=evdw_t+evdwij+e_augm
1020 ij=icant(itypi,itypj)
1021 aux=eps1*eps2rt**2*eps3rt**2
1022 eneps_temp(1,ij)=eneps_temp(1,ij)+aux*(e1+e_augm)
1023 & /dabs(eps(itypi,itypj))
1024 eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
1025 c eneps_temp(ij)=eneps_temp(ij)
1026 c & +(evdwij+e_augm)/eps(itypi,itypj)
1028 c sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1029 c epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1030 c write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1031 c & restyp(itypi),i,restyp(itypj),j,
1032 c & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1033 c & chi1,chi2,chip1,chip2,
1034 c & eps1,eps2rt**2,eps3rt**2,
1035 c & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1039 C Calculate gradient components.
1040 e1=e1*eps1*eps2rt**2*eps3rt**2
1041 fac=-expon*(e1+evdwij)*rij_shift
1043 fac=rij*fac-2*expon*rrij*e_augm
1044 C Calculate the radial part of the gradient
1048 C Calculate angular part of the gradient.
1056 C-----------------------------------------------------------------------------
1057 subroutine sc_angular
1058 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1059 C om12. Called by ebp, egb, and egbv.
1061 include 'COMMON.CALC'
1065 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1066 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1067 om12=dxi*dxj+dyi*dyj+dzi*dzj
1069 C Calculate eps1(om12) and its derivative in om12
1070 faceps1=1.0D0-om12*chiom12
1071 faceps1_inv=1.0D0/faceps1
1072 eps1=dsqrt(faceps1_inv)
1073 C Following variable is eps1*deps1/dom12
1074 eps1_om12=faceps1_inv*chiom12
1075 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1080 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1081 sigsq=1.0D0-facsig*faceps1_inv
1082 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1083 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1084 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1085 C Calculate eps2 and its derivatives in om1, om2, and om12.
1088 chipom12=chip12*om12
1089 facp=1.0D0-om12*chipom12
1091 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1092 C Following variable is the square root of eps2
1093 eps2rt=1.0D0-facp1*facp_inv
1094 C Following three variables are the derivatives of the square root of eps
1095 C in om1, om2, and om12.
1096 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1097 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1098 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1099 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1100 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1101 C Calculate whole angle-dependent part of epsilon and contributions
1102 C to its derivatives
1105 C----------------------------------------------------------------------------
1107 implicit real*8 (a-h,o-z)
1108 include 'DIMENSIONS'
1109 include 'DIMENSIONS.ZSCOPT'
1110 include 'COMMON.CHAIN'
1111 include 'COMMON.DERIV'
1112 include 'COMMON.CALC'
1113 double precision dcosom1(3),dcosom2(3)
1114 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1115 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1116 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1117 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1119 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1120 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1123 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1126 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1127 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1128 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1129 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1130 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1131 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1134 C Calculate the components of the gradient in DC and X
1138 gvdwc(l,k)=gvdwc(l,k)+gg(l)
1143 c------------------------------------------------------------------------------
1144 subroutine vec_and_deriv
1145 implicit real*8 (a-h,o-z)
1146 include 'DIMENSIONS'
1147 include 'DIMENSIONS.ZSCOPT'
1148 include 'COMMON.IOUNITS'
1149 include 'COMMON.GEO'
1150 include 'COMMON.VAR'
1151 include 'COMMON.LOCAL'
1152 include 'COMMON.CHAIN'
1153 include 'COMMON.VECTORS'
1154 include 'COMMON.DERIV'
1155 include 'COMMON.INTERACT'
1156 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
1157 C Compute the local reference systems. For reference system (i), the
1158 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1159 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1161 c if (i.eq.nres-1 .or. itel(i+1).eq.0) then
1162 if (i.eq.nres-1) then
1163 C Case of the last full residue
1164 C Compute the Z-axis
1165 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1166 costh=dcos(pi-theta(nres))
1167 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1172 C Compute the derivatives of uz
1174 uzder(2,1,1)=-dc_norm(3,i-1)
1175 uzder(3,1,1)= dc_norm(2,i-1)
1176 uzder(1,2,1)= dc_norm(3,i-1)
1178 uzder(3,2,1)=-dc_norm(1,i-1)
1179 uzder(1,3,1)=-dc_norm(2,i-1)
1180 uzder(2,3,1)= dc_norm(1,i-1)
1183 uzder(2,1,2)= dc_norm(3,i)
1184 uzder(3,1,2)=-dc_norm(2,i)
1185 uzder(1,2,2)=-dc_norm(3,i)
1187 uzder(3,2,2)= dc_norm(1,i)
1188 uzder(1,3,2)= dc_norm(2,i)
1189 uzder(2,3,2)=-dc_norm(1,i)
1192 C Compute the Y-axis
1195 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1198 C Compute the derivatives of uy
1201 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1202 & -dc_norm(k,i)*dc_norm(j,i-1)
1203 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1205 uyder(j,j,1)=uyder(j,j,1)-costh
1206 uyder(j,j,2)=1.0d0+uyder(j,j,2)
1211 uygrad(l,k,j,i)=uyder(l,k,j)
1212 uzgrad(l,k,j,i)=uzder(l,k,j)
1216 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1217 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1218 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1219 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1223 C Compute the Z-axis
1224 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1225 costh=dcos(pi-theta(i+2))
1226 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1231 C Compute the derivatives of uz
1233 uzder(2,1,1)=-dc_norm(3,i+1)
1234 uzder(3,1,1)= dc_norm(2,i+1)
1235 uzder(1,2,1)= dc_norm(3,i+1)
1237 uzder(3,2,1)=-dc_norm(1,i+1)
1238 uzder(1,3,1)=-dc_norm(2,i+1)
1239 uzder(2,3,1)= dc_norm(1,i+1)
1242 uzder(2,1,2)= dc_norm(3,i)
1243 uzder(3,1,2)=-dc_norm(2,i)
1244 uzder(1,2,2)=-dc_norm(3,i)
1246 uzder(3,2,2)= dc_norm(1,i)
1247 uzder(1,3,2)= dc_norm(2,i)
1248 uzder(2,3,2)=-dc_norm(1,i)
1251 C Compute the Y-axis
1254 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1257 C Compute the derivatives of uy
1260 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1261 & -dc_norm(k,i)*dc_norm(j,i+1)
1262 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1264 uyder(j,j,1)=uyder(j,j,1)-costh
1265 uyder(j,j,2)=1.0d0+uyder(j,j,2)
1270 uygrad(l,k,j,i)=uyder(l,k,j)
1271 uzgrad(l,k,j,i)=uzder(l,k,j)
1275 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1276 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1277 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1278 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1284 vbld_inv_temp(1)=vbld_inv(i+1)
1285 if (i.lt.nres-1) then
1286 vbld_inv_temp(2)=vbld_inv(i+2)
1288 vbld_inv_temp(2)=vbld_inv(i)
1293 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
1294 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
1302 C-----------------------------------------------------------------------------
1303 subroutine vec_and_deriv_test
1304 implicit real*8 (a-h,o-z)
1305 include 'DIMENSIONS'
1306 include 'DIMENSIONS.ZSCOPT'
1307 include 'COMMON.IOUNITS'
1308 include 'COMMON.GEO'
1309 include 'COMMON.VAR'
1310 include 'COMMON.LOCAL'
1311 include 'COMMON.CHAIN'
1312 include 'COMMON.VECTORS'
1313 dimension uyder(3,3,2),uzder(3,3,2)
1314 C Compute the local reference systems. For reference system (i), the
1315 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1316 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1318 if (i.eq.nres-1) then
1319 C Case of the last full residue
1320 C Compute the Z-axis
1321 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1322 costh=dcos(pi-theta(nres))
1323 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1324 c write (iout,*) 'fac',fac,
1325 c & 1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1326 fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1330 C Compute the derivatives of uz
1332 uzder(2,1,1)=-dc_norm(3,i-1)
1333 uzder(3,1,1)= dc_norm(2,i-1)
1334 uzder(1,2,1)= dc_norm(3,i-1)
1336 uzder(3,2,1)=-dc_norm(1,i-1)
1337 uzder(1,3,1)=-dc_norm(2,i-1)
1338 uzder(2,3,1)= dc_norm(1,i-1)
1341 uzder(2,1,2)= dc_norm(3,i)
1342 uzder(3,1,2)=-dc_norm(2,i)
1343 uzder(1,2,2)=-dc_norm(3,i)
1345 uzder(3,2,2)= dc_norm(1,i)
1346 uzder(1,3,2)= dc_norm(2,i)
1347 uzder(2,3,2)=-dc_norm(1,i)
1349 C Compute the Y-axis
1351 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1354 facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1355 & (scalar(dc_norm(1,i-1),dc_norm(1,i-1))**2-
1356 & scalar(dc_norm(1,i),dc_norm(1,i-1))**2))
1358 c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1361 & dc_norm(k,i-1)*scalar(dc_norm(1,i),dc_norm(1,i))
1362 & -scalar(dc_norm(1,i),dc_norm(1,i-1))*dc_norm(k,i)
1365 c write (iout,*) 'facy',facy,
1366 c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1367 facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1369 uy(k,i)=facy*uy(k,i)
1371 C Compute the derivatives of uy
1374 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1375 & -dc_norm(k,i)*dc_norm(j,i-1)
1376 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1378 c uyder(j,j,1)=uyder(j,j,1)-costh
1379 c uyder(j,j,2)=1.0d0+uyder(j,j,2)
1380 uyder(j,j,1)=uyder(j,j,1)
1381 & -scalar(dc_norm(1,i),dc_norm(1,i-1))
1382 uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1388 uygrad(l,k,j,i)=uyder(l,k,j)
1389 uzgrad(l,k,j,i)=uzder(l,k,j)
1393 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1394 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1395 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1396 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1399 C Compute the Z-axis
1400 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1401 costh=dcos(pi-theta(i+2))
1402 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1403 fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1407 C Compute the derivatives of uz
1409 uzder(2,1,1)=-dc_norm(3,i+1)
1410 uzder(3,1,1)= dc_norm(2,i+1)
1411 uzder(1,2,1)= dc_norm(3,i+1)
1413 uzder(3,2,1)=-dc_norm(1,i+1)
1414 uzder(1,3,1)=-dc_norm(2,i+1)
1415 uzder(2,3,1)= dc_norm(1,i+1)
1418 uzder(2,1,2)= dc_norm(3,i)
1419 uzder(3,1,2)=-dc_norm(2,i)
1420 uzder(1,2,2)=-dc_norm(3,i)
1422 uzder(3,2,2)= dc_norm(1,i)
1423 uzder(1,3,2)= dc_norm(2,i)
1424 uzder(2,3,2)=-dc_norm(1,i)
1426 C Compute the Y-axis
1428 facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1429 & (scalar(dc_norm(1,i+1),dc_norm(1,i+1))**2-
1430 & scalar(dc_norm(1,i),dc_norm(1,i+1))**2))
1432 c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1435 & dc_norm(k,i+1)*scalar(dc_norm(1,i),dc_norm(1,i))
1436 & -scalar(dc_norm(1,i),dc_norm(1,i+1))*dc_norm(k,i)
1439 c write (iout,*) 'facy',facy,
1440 c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1441 facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1443 uy(k,i)=facy*uy(k,i)
1445 C Compute the derivatives of uy
1448 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1449 & -dc_norm(k,i)*dc_norm(j,i+1)
1450 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1452 c uyder(j,j,1)=uyder(j,j,1)-costh
1453 c uyder(j,j,2)=1.0d0+uyder(j,j,2)
1454 uyder(j,j,1)=uyder(j,j,1)
1455 & -scalar(dc_norm(1,i),dc_norm(1,i+1))
1456 uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1462 uygrad(l,k,j,i)=uyder(l,k,j)
1463 uzgrad(l,k,j,i)=uzder(l,k,j)
1467 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1468 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1469 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1470 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1477 uygrad(l,k,j,i)=vblinv*uygrad(l,k,j,i)
1478 uzgrad(l,k,j,i)=vblinv*uzgrad(l,k,j,i)
1485 C-----------------------------------------------------------------------------
1486 subroutine check_vecgrad
1487 implicit real*8 (a-h,o-z)
1488 include 'DIMENSIONS'
1489 include 'DIMENSIONS.ZSCOPT'
1490 include 'COMMON.IOUNITS'
1491 include 'COMMON.GEO'
1492 include 'COMMON.VAR'
1493 include 'COMMON.LOCAL'
1494 include 'COMMON.CHAIN'
1495 include 'COMMON.VECTORS'
1496 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
1497 dimension uyt(3,maxres),uzt(3,maxres)
1498 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
1499 double precision delta /1.0d-7/
1502 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
1503 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
1504 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
1505 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
1506 cd & (dc_norm(if90,i),if90=1,3)
1507 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
1508 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
1509 cd write(iout,'(a)')
1515 uygradt(l,k,j,i)=uygrad(l,k,j,i)
1516 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
1529 cd write (iout,*) 'i=',i
1531 erij(k)=dc_norm(k,i)
1535 dc_norm(k,i)=erij(k)
1537 dc_norm(j,i)=dc_norm(j,i)+delta
1538 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
1540 c dc_norm(k,i)=dc_norm(k,i)/fac
1542 c write (iout,*) (dc_norm(k,i),k=1,3)
1543 c write (iout,*) (erij(k),k=1,3)
1546 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
1547 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
1548 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
1549 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
1551 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1552 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
1553 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
1556 dc_norm(k,i)=erij(k)
1559 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1560 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
1561 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
1562 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1563 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
1564 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
1565 cd write (iout,'(a)')
1570 C--------------------------------------------------------------------------
1571 subroutine set_matrices
1572 implicit real*8 (a-h,o-z)
1573 include 'DIMENSIONS'
1574 include 'DIMENSIONS.ZSCOPT'
1575 include 'COMMON.IOUNITS'
1576 include 'COMMON.GEO'
1577 include 'COMMON.VAR'
1578 include 'COMMON.LOCAL'
1579 include 'COMMON.CHAIN'
1580 include 'COMMON.DERIV'
1581 include 'COMMON.INTERACT'
1582 include 'COMMON.CONTACTS'
1583 include 'COMMON.TORSION'
1584 include 'COMMON.VECTORS'
1585 include 'COMMON.FFIELD'
1586 double precision auxvec(2),auxmat(2,2)
1588 C Compute the virtual-bond-torsional-angle dependent quantities needed
1589 C to calculate the el-loc multibody terms of various order.
1592 if (i .lt. nres+1) then
1629 if (i .gt. 3 .and. i .lt. nres+1) then
1630 obrot_der(1,i-2)=-sin1
1631 obrot_der(2,i-2)= cos1
1632 Ugder(1,1,i-2)= sin1
1633 Ugder(1,2,i-2)=-cos1
1634 Ugder(2,1,i-2)=-cos1
1635 Ugder(2,2,i-2)=-sin1
1638 obrot2_der(1,i-2)=-dwasin2
1639 obrot2_der(2,i-2)= dwacos2
1640 Ug2der(1,1,i-2)= dwasin2
1641 Ug2der(1,2,i-2)=-dwacos2
1642 Ug2der(2,1,i-2)=-dwacos2
1643 Ug2der(2,2,i-2)=-dwasin2
1645 obrot_der(1,i-2)=0.0d0
1646 obrot_der(2,i-2)=0.0d0
1647 Ugder(1,1,i-2)=0.0d0
1648 Ugder(1,2,i-2)=0.0d0
1649 Ugder(2,1,i-2)=0.0d0
1650 Ugder(2,2,i-2)=0.0d0
1651 obrot2_der(1,i-2)=0.0d0
1652 obrot2_der(2,i-2)=0.0d0
1653 Ug2der(1,1,i-2)=0.0d0
1654 Ug2der(1,2,i-2)=0.0d0
1655 Ug2der(2,1,i-2)=0.0d0
1656 Ug2der(2,2,i-2)=0.0d0
1658 if (i.gt. nnt+2 .and. i.lt.nct+2) then
1659 if (itype(i-2).le.ntyp) then
1660 iti = itortyp(itype(i-2))
1667 if (i.gt. nnt+1 .and. i.lt.nct+1) then
1668 if (itype(i-1).le.ntyp) then
1669 iti1 = itortyp(itype(i-1))
1676 cd write (iout,*) '*******i',i,' iti1',iti
1677 cd write (iout,*) 'b1',b1(:,iti)
1678 cd write (iout,*) 'b2',b2(:,iti)
1679 cd write (iout,*) 'Ug',Ug(:,:,i-2)
1680 c print *,"itilde1 i iti iti1",i,iti,iti1
1681 if (i .gt. iatel_s+2) then
1682 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
1683 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
1684 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
1685 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
1686 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
1687 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
1688 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
1698 DtUg2(l,k,i-2)=0.0d0
1702 c print *,"itilde2 i iti iti1",i,iti,iti1
1703 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
1704 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
1705 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
1706 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
1707 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
1708 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
1709 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
1710 c print *,"itilde3 i iti iti1",i,iti,iti1
1712 muder(k,i-2)=Ub2der(k,i-2)
1714 if (i.gt. nnt+1 .and. i.lt.nct+1) then
1715 if (itype(i-1).le.ntyp) then
1716 iti1 = itortyp(itype(i-1))
1724 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
1726 C Vectors and matrices dependent on a single virtual-bond dihedral.
1727 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
1728 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
1729 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
1730 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
1731 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
1732 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
1733 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
1734 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
1735 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
1736 cd write (iout,*) 'i',i,' mu ',(mu(k,i-2),k=1,2),
1737 cd & ' mu1',(b1(k,i-2),k=1,2),' mu2',(Ub2(k,i-2),k=1,2)
1739 C Matrices dependent on two consecutive virtual-bond dihedrals.
1740 C The order of matrices is from left to right.
1742 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
1743 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
1744 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
1745 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
1746 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
1747 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
1748 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
1749 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
1752 cd iti = itortyp(itype(i))
1755 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
1756 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
1761 C--------------------------------------------------------------------------
1762 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
1764 C This subroutine calculates the average interaction energy and its gradient
1765 C in the virtual-bond vectors between non-adjacent peptide groups, based on
1766 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
1767 C The potential depends both on the distance of peptide-group centers and on
1768 C the orientation of the CA-CA virtual bonds.
1770 implicit real*8 (a-h,o-z)
1771 include 'DIMENSIONS'
1772 include 'DIMENSIONS.ZSCOPT'
1773 include 'COMMON.CONTROL'
1774 include 'COMMON.IOUNITS'
1775 include 'COMMON.GEO'
1776 include 'COMMON.VAR'
1777 include 'COMMON.LOCAL'
1778 include 'COMMON.CHAIN'
1779 include 'COMMON.DERIV'
1780 include 'COMMON.INTERACT'
1781 include 'COMMON.CONTACTS'
1782 include 'COMMON.TORSION'
1783 include 'COMMON.VECTORS'
1784 include 'COMMON.FFIELD'
1785 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
1786 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
1787 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
1788 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
1789 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1
1790 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
1791 double precision scal_el /0.5d0/
1793 C 13-go grudnia roku pamietnego...
1794 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
1795 & 0.0d0,1.0d0,0.0d0,
1796 & 0.0d0,0.0d0,1.0d0/
1797 cd write(iout,*) 'In EELEC'
1799 cd write(iout,*) 'Type',i
1800 cd write(iout,*) 'B1',B1(:,i)
1801 cd write(iout,*) 'B2',B2(:,i)
1802 cd write(iout,*) 'CC',CC(:,:,i)
1803 cd write(iout,*) 'DD',DD(:,:,i)
1804 cd write(iout,*) 'EE',EE(:,:,i)
1806 cd call check_vecgrad
1808 if (icheckgrad.eq.1) then
1810 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
1812 dc_norm(k,i)=dc(k,i)*fac
1814 c write (iout,*) 'i',i,' fac',fac
1817 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
1818 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
1819 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
1820 cd if (wel_loc.gt.0.0d0) then
1821 if (icheckgrad.eq.1) then
1822 call vec_and_deriv_test
1829 cd write (iout,*) 'i=',i
1831 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
1834 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
1835 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
1848 cd print '(a)','Enter EELEC'
1849 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
1851 gel_loc_loc(i)=0.0d0
1854 do i=iatel_s,iatel_e
1855 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
1856 if (itel(i).eq.0) goto 1215
1860 dx_normi=dc_norm(1,i)
1861 dy_normi=dc_norm(2,i)
1862 dz_normi=dc_norm(3,i)
1863 xmedi=c(1,i)+0.5d0*dxi
1864 ymedi=c(2,i)+0.5d0*dyi
1865 zmedi=c(3,i)+0.5d0*dzi
1867 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
1868 do j=ielstart(i),ielend(i)
1869 if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
1870 if (itel(j).eq.0) goto 1216
1874 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
1875 aaa=app(iteli,itelj)
1876 bbb=bpp(iteli,itelj)
1877 C Diagnostics only!!!
1883 ael6i=ael6(iteli,itelj)
1884 ael3i=ael3(iteli,itelj)
1888 dx_normj=dc_norm(1,j)
1889 dy_normj=dc_norm(2,j)
1890 dz_normj=dc_norm(3,j)
1891 xj=c(1,j)+0.5D0*dxj-xmedi
1892 yj=c(2,j)+0.5D0*dyj-ymedi
1893 zj=c(3,j)+0.5D0*dzj-zmedi
1894 rij=xj*xj+yj*yj+zj*zj
1900 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
1901 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
1902 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
1903 fac=cosa-3.0D0*cosb*cosg
1905 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
1906 if (j.eq.i+2) ev1=scal_el*ev1
1911 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
1914 c write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
1915 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
1916 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
1919 c write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
1920 c &'evdw1',i,j,evdwij
1921 c &,iteli,itelj,aaa,evdw1
1923 c write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
1924 c write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
1925 c & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
1926 c & 1.0D0/dsqrt(rrmij),evdwij,eesij,
1927 c & xmedi,ymedi,zmedi,xj,yj,zj
1929 C Calculate contributions to the Cartesian gradient.
1932 facvdw=-6*rrmij*(ev1+evdwij)
1933 facel=-3*rrmij*(el1+eesij)
1940 * Radial derivatives. First process both termini of the fragment (i,j)
1947 gelc(k,i)=gelc(k,i)+ghalf
1948 gelc(k,j)=gelc(k,j)+ghalf
1951 * Loop over residues i+1 thru j-1.
1955 gelc(l,k)=gelc(l,k)+ggg(l)
1963 gvdwpp(k,i)=gvdwpp(k,i)+ghalf
1964 gvdwpp(k,j)=gvdwpp(k,j)+ghalf
1967 * Loop over residues i+1 thru j-1.
1971 gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
1978 fac=-3*rrmij*(facvdw+facvdw+facel)
1984 * Radial derivatives. First process both termini of the fragment (i,j)
1991 gelc(k,i)=gelc(k,i)+ghalf
1992 gelc(k,j)=gelc(k,j)+ghalf
1995 * Loop over residues i+1 thru j-1.
1999 gelc(l,k)=gelc(l,k)+ggg(l)
2006 ecosa=2.0D0*fac3*fac1+fac4
2009 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
2010 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
2012 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
2013 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2015 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
2016 cd & (dcosg(k),k=1,3)
2018 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
2022 gelc(k,i)=gelc(k,i)+ghalf
2023 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
2024 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2025 gelc(k,j)=gelc(k,j)+ghalf
2026 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
2027 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2031 gelc(l,k)=gelc(l,k)+ggg(l)
2036 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2037 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
2038 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2040 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
2041 C energy of a peptide unit is assumed in the form of a second-order
2042 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
2043 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
2044 C are computed for EVERY pair of non-contiguous peptide groups.
2046 if (j.lt.nres-1) then
2057 muij(kkk)=mu(k,i)*mu(l,j)
2060 cd write (iout,*) 'EELEC: i',i,' j',j
2061 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
2062 cd write(iout,*) 'muij',muij
2063 ury=scalar(uy(1,i),erij)
2064 urz=scalar(uz(1,i),erij)
2065 vry=scalar(uy(1,j),erij)
2066 vrz=scalar(uz(1,j),erij)
2067 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
2068 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
2069 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
2070 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
2071 C For diagnostics only
2076 fac=dsqrt(-ael6i)*r3ij
2077 cd write (2,*) 'fac=',fac
2078 C For diagnostics only
2084 cd write (iout,'(4i5,4f10.5)')
2085 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
2086 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
2087 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') (uy(k,i),k=1,3),
2088 cd & (uz(k,i),k=1,3),(uy(k,j),k=1,3),(uz(k,j),k=1,3)
2089 cd write (iout,'(4f10.5)')
2090 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
2091 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
2092 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
2093 cd write (iout,'(2i3,9f10.5/)') i,j,
2094 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
2096 C Derivatives of the elements of A in virtual-bond vectors
2097 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
2104 uryg(k,1)=scalar(erder(1,k),uy(1,i))
2105 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
2106 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
2107 urzg(k,1)=scalar(erder(1,k),uz(1,i))
2108 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
2109 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
2110 vryg(k,1)=scalar(erder(1,k),uy(1,j))
2111 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
2112 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
2113 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
2114 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
2115 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
2125 C Compute radial contributions to the gradient
2147 C Add the contributions coming from er
2150 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
2151 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
2152 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
2153 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
2156 C Derivatives in DC(i)
2157 ghalf1=0.5d0*agg(k,1)
2158 ghalf2=0.5d0*agg(k,2)
2159 ghalf3=0.5d0*agg(k,3)
2160 ghalf4=0.5d0*agg(k,4)
2161 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
2162 & -3.0d0*uryg(k,2)*vry)+ghalf1
2163 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
2164 & -3.0d0*uryg(k,2)*vrz)+ghalf2
2165 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
2166 & -3.0d0*urzg(k,2)*vry)+ghalf3
2167 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
2168 & -3.0d0*urzg(k,2)*vrz)+ghalf4
2169 C Derivatives in DC(i+1)
2170 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
2171 & -3.0d0*uryg(k,3)*vry)+agg(k,1)
2172 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
2173 & -3.0d0*uryg(k,3)*vrz)+agg(k,2)
2174 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
2175 & -3.0d0*urzg(k,3)*vry)+agg(k,3)
2176 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
2177 & -3.0d0*urzg(k,3)*vrz)+agg(k,4)
2178 C Derivatives in DC(j)
2179 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
2180 & -3.0d0*vryg(k,2)*ury)+ghalf1
2181 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
2182 & -3.0d0*vrzg(k,2)*ury)+ghalf2
2183 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
2184 & -3.0d0*vryg(k,2)*urz)+ghalf3
2185 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
2186 & -3.0d0*vrzg(k,2)*urz)+ghalf4
2187 C Derivatives in DC(j+1) or DC(nres-1)
2188 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
2189 & -3.0d0*vryg(k,3)*ury)
2190 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
2191 & -3.0d0*vrzg(k,3)*ury)
2192 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
2193 & -3.0d0*vryg(k,3)*urz)
2194 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
2195 & -3.0d0*vrzg(k,3)*urz)
2200 C Derivatives in DC(i+1)
2201 cd aggi1(k,1)=agg(k,1)
2202 cd aggi1(k,2)=agg(k,2)
2203 cd aggi1(k,3)=agg(k,3)
2204 cd aggi1(k,4)=agg(k,4)
2205 C Derivatives in DC(j)
2210 C Derivatives in DC(j+1)
2215 if (j.eq.nres-1 .and. i.lt.j-2) then
2217 aggj1(k,l)=aggj1(k,l)+agg(k,l)
2218 cd aggj1(k,l)=agg(k,l)
2224 C Check the loc-el terms by numerical integration
2234 aggi(k,l)=-aggi(k,l)
2235 aggi1(k,l)=-aggi1(k,l)
2236 aggj(k,l)=-aggj(k,l)
2237 aggj1(k,l)=-aggj1(k,l)
2240 if (j.lt.nres-1) then
2246 aggi(k,l)=-aggi(k,l)
2247 aggi1(k,l)=-aggi1(k,l)
2248 aggj(k,l)=-aggj(k,l)
2249 aggj1(k,l)=-aggj1(k,l)
2260 aggi(k,l)=-aggi(k,l)
2261 aggi1(k,l)=-aggi1(k,l)
2262 aggj(k,l)=-aggj(k,l)
2263 aggj1(k,l)=-aggj1(k,l)
2269 IF (wel_loc.gt.0.0d0) THEN
2270 C Contribution to the local-electrostatic energy coming from the i-j pair
2271 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
2273 c write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
2274 c write (iout,'(a6,2i5,0pf7.3)')
2275 c & 'eelloc',i,j,eel_loc_ij
2276 c write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
2277 eel_loc=eel_loc+eel_loc_ij
2278 C Partial derivatives in virtual-bond dihedral angles gamma
2281 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
2282 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
2283 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
2284 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
2285 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
2286 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
2287 cd call checkint3(i,j,mu1,mu2,a22,a23,a32,a33,acipa,eel_loc_ij)
2288 cd write(iout,*) 'agg ',agg
2289 cd write(iout,*) 'aggi ',aggi
2290 cd write(iout,*) 'aggi1',aggi1
2291 cd write(iout,*) 'aggj ',aggj
2292 cd write(iout,*) 'aggj1',aggj1
2294 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
2296 ggg(l)=agg(l,1)*muij(1)+
2297 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
2301 gel_loc(l,k)=gel_loc(l,k)+ggg(l)
2304 C Remaining derivatives of eello
2306 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
2307 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
2308 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
2309 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
2310 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
2311 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
2312 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
2313 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
2317 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
2318 C Contributions from turns
2323 call eturn34(i,j,eello_turn3,eello_turn4)
2325 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
2326 if (j.gt.i+1 .and. num_conti.le.maxconts) then
2328 C Calculate the contact function. The ith column of the array JCONT will
2329 C contain the numbers of atoms that make contacts with the atom I (of numbers
2330 C greater than I). The arrays FACONT and GACONT will contain the values of
2331 C the contact function and its derivative.
2332 c r0ij=1.02D0*rpp(iteli,itelj)
2333 c r0ij=1.11D0*rpp(iteli,itelj)
2334 r0ij=2.20D0*rpp(iteli,itelj)
2335 c r0ij=1.55D0*rpp(iteli,itelj)
2336 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
2337 if (fcont.gt.0.0D0) then
2338 num_conti=num_conti+1
2339 if (num_conti.gt.maxconts) then
2340 write (iout,*) 'WARNING - max. # of contacts exceeded;',
2341 & ' will skip next contacts for this conf.'
2343 jcont_hb(num_conti,i)=j
2344 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
2345 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2346 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
2348 d_cont(num_conti,i)=rij
2349 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
2350 C --- Electrostatic-interaction matrix ---
2351 a_chuj(1,1,num_conti,i)=a22
2352 a_chuj(1,2,num_conti,i)=a23
2353 a_chuj(2,1,num_conti,i)=a32
2354 a_chuj(2,2,num_conti,i)=a33
2355 C --- Gradient of rij
2357 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
2360 c a_chuj(1,1,num_conti,i)=-0.61d0
2361 c a_chuj(1,2,num_conti,i)= 0.4d0
2362 c a_chuj(2,1,num_conti,i)= 0.65d0
2363 c a_chuj(2,2,num_conti,i)= 0.50d0
2364 c else if (i.eq.2) then
2365 c a_chuj(1,1,num_conti,i)= 0.0d0
2366 c a_chuj(1,2,num_conti,i)= 0.0d0
2367 c a_chuj(2,1,num_conti,i)= 0.0d0
2368 c a_chuj(2,2,num_conti,i)= 0.0d0
2370 C --- and its gradients
2371 cd write (iout,*) 'i',i,' j',j
2373 cd write (iout,*) 'iii 1 kkk',kkk
2374 cd write (iout,*) agg(kkk,:)
2377 cd write (iout,*) 'iii 2 kkk',kkk
2378 cd write (iout,*) aggi(kkk,:)
2381 cd write (iout,*) 'iii 3 kkk',kkk
2382 cd write (iout,*) aggi1(kkk,:)
2385 cd write (iout,*) 'iii 4 kkk',kkk
2386 cd write (iout,*) aggj(kkk,:)
2389 cd write (iout,*) 'iii 5 kkk',kkk
2390 cd write (iout,*) aggj1(kkk,:)
2397 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
2398 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
2399 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
2400 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
2401 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
2403 c a_chuj_der(k,l,m,mm,num_conti,i)=0.0d0
2409 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
2410 C Calculate contact energies
2412 wij=cosa-3.0D0*cosb*cosg
2415 c fac3=dsqrt(-ael6i)/r0ij**3
2416 fac3=dsqrt(-ael6i)*r3ij
2417 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
2418 ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
2420 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
2421 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
2422 C Diagnostics. Comment out or remove after debugging!
2423 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
2424 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
2425 c ees0m(num_conti,i)=0.0D0
2427 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
2428 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
2429 facont_hb(num_conti,i)=fcont
2431 C Angular derivatives of the contact function
2432 ees0pij1=fac3/ees0pij
2433 ees0mij1=fac3/ees0mij
2434 fac3p=-3.0D0*fac3*rrmij
2435 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
2436 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
2438 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
2439 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
2440 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
2441 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
2442 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
2443 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
2444 ecosap=ecosa1+ecosa2
2445 ecosbp=ecosb1+ecosb2
2446 ecosgp=ecosg1+ecosg2
2447 ecosam=ecosa1-ecosa2
2448 ecosbm=ecosb1-ecosb2
2449 ecosgm=ecosg1-ecosg2
2458 fprimcont=fprimcont/rij
2459 cd facont_hb(num_conti,i)=1.0D0
2460 C Following line is for diagnostics.
2463 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
2464 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2467 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
2468 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
2470 gggp(1)=gggp(1)+ees0pijp*xj
2471 gggp(2)=gggp(2)+ees0pijp*yj
2472 gggp(3)=gggp(3)+ees0pijp*zj
2473 gggm(1)=gggm(1)+ees0mijp*xj
2474 gggm(2)=gggm(2)+ees0mijp*yj
2475 gggm(3)=gggm(3)+ees0mijp*zj
2476 C Derivatives due to the contact function
2477 gacont_hbr(1,num_conti,i)=fprimcont*xj
2478 gacont_hbr(2,num_conti,i)=fprimcont*yj
2479 gacont_hbr(3,num_conti,i)=fprimcont*zj
2481 ghalfp=0.5D0*gggp(k)
2482 ghalfm=0.5D0*gggm(k)
2483 gacontp_hb1(k,num_conti,i)=ghalfp
2484 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
2485 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2486 gacontp_hb2(k,num_conti,i)=ghalfp
2487 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
2488 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2489 gacontp_hb3(k,num_conti,i)=gggp(k)
2490 gacontm_hb1(k,num_conti,i)=ghalfm
2491 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
2492 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2493 gacontm_hb2(k,num_conti,i)=ghalfm
2494 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
2495 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2496 gacontm_hb3(k,num_conti,i)=gggm(k)
2499 C Diagnostics. Comment out or remove after debugging!
2501 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
2502 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
2503 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
2504 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
2505 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
2506 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
2509 endif ! num_conti.le.maxconts
2514 num_cont_hb(i)=num_conti
2518 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
2519 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
2521 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
2522 ccc eel_loc=eel_loc+eello_turn3
2525 C-----------------------------------------------------------------------------
2526 subroutine eturn34(i,j,eello_turn3,eello_turn4)
2527 C Third- and fourth-order contributions from turns
2528 implicit real*8 (a-h,o-z)
2529 include 'DIMENSIONS'
2530 include 'DIMENSIONS.ZSCOPT'
2531 include 'COMMON.IOUNITS'
2532 include 'COMMON.GEO'
2533 include 'COMMON.VAR'
2534 include 'COMMON.LOCAL'
2535 include 'COMMON.CHAIN'
2536 include 'COMMON.DERIV'
2537 include 'COMMON.INTERACT'
2538 include 'COMMON.CONTACTS'
2539 include 'COMMON.TORSION'
2540 include 'COMMON.VECTORS'
2541 include 'COMMON.FFIELD'
2543 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
2544 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
2545 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
2546 double precision agg(3,4),aggi(3,4),aggi1(3,4),
2547 & aggj(3,4),aggj1(3,4),a_temp(2,2)
2548 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
2550 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2552 C Third-order contributions
2559 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2560 cd call checkint_turn3(i,a_temp,eello_turn3_num)
2561 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
2562 call transpose2(auxmat(1,1),auxmat1(1,1))
2563 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2564 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
2565 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
2566 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
2567 cd & ' eello_turn3_num',4*eello_turn3_num
2569 C Derivatives in gamma(i)
2570 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
2571 call transpose2(auxmat2(1,1),pizda(1,1))
2572 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2573 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
2574 C Derivatives in gamma(i+1)
2575 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
2576 call transpose2(auxmat2(1,1),pizda(1,1))
2577 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2578 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
2579 & +0.5d0*(pizda(1,1)+pizda(2,2))
2580 C Cartesian derivatives
2582 a_temp(1,1)=aggi(l,1)
2583 a_temp(1,2)=aggi(l,2)
2584 a_temp(2,1)=aggi(l,3)
2585 a_temp(2,2)=aggi(l,4)
2586 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2587 gcorr3_turn(l,i)=gcorr3_turn(l,i)
2588 & +0.5d0*(pizda(1,1)+pizda(2,2))
2589 a_temp(1,1)=aggi1(l,1)
2590 a_temp(1,2)=aggi1(l,2)
2591 a_temp(2,1)=aggi1(l,3)
2592 a_temp(2,2)=aggi1(l,4)
2593 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2594 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
2595 & +0.5d0*(pizda(1,1)+pizda(2,2))
2596 a_temp(1,1)=aggj(l,1)
2597 a_temp(1,2)=aggj(l,2)
2598 a_temp(2,1)=aggj(l,3)
2599 a_temp(2,2)=aggj(l,4)
2600 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2601 gcorr3_turn(l,j)=gcorr3_turn(l,j)
2602 & +0.5d0*(pizda(1,1)+pizda(2,2))
2603 a_temp(1,1)=aggj1(l,1)
2604 a_temp(1,2)=aggj1(l,2)
2605 a_temp(2,1)=aggj1(l,3)
2606 a_temp(2,2)=aggj1(l,4)
2607 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2608 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
2609 & +0.5d0*(pizda(1,1)+pizda(2,2))
2612 else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
2613 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2615 C Fourth-order contributions
2623 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2624 cd call checkint_turn4(i,a_temp,eello_turn4_num)
2625 iti1=itortyp(itype(i+1))
2626 iti2=itortyp(itype(i+2))
2627 iti3=itortyp(itype(i+3))
2628 call transpose2(EUg(1,1,i+1),e1t(1,1))
2629 call transpose2(Eug(1,1,i+2),e2t(1,1))
2630 call transpose2(Eug(1,1,i+3),e3t(1,1))
2631 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2632 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2633 s1=scalar2(b1(1,iti2),auxvec(1))
2634 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2635 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2636 s2=scalar2(b1(1,iti1),auxvec(1))
2637 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2638 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2639 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2640 eello_turn4=eello_turn4-(s1+s2+s3)
2641 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
2642 cd & ' eello_turn4_num',8*eello_turn4_num
2643 C Derivatives in gamma(i)
2645 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
2646 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
2647 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
2648 s1=scalar2(b1(1,iti2),auxvec(1))
2649 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
2650 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2651 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
2652 C Derivatives in gamma(i+1)
2653 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
2654 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
2655 s2=scalar2(b1(1,iti1),auxvec(1))
2656 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
2657 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2658 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2659 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
2660 C Derivatives in gamma(i+2)
2661 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
2662 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
2663 s1=scalar2(b1(1,iti2),auxvec(1))
2664 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
2665 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
2666 s2=scalar2(b1(1,iti1),auxvec(1))
2667 call matmat2(auxmat(1,1),e2t(1,1),auxmat(1,1))
2668 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2669 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2670 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
2671 C Cartesian derivatives
2672 C Derivatives of this turn contributions in DC(i+2)
2673 if (j.lt.nres-1) then
2675 a_temp(1,1)=agg(l,1)
2676 a_temp(1,2)=agg(l,2)
2677 a_temp(2,1)=agg(l,3)
2678 a_temp(2,2)=agg(l,4)
2679 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2680 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2681 s1=scalar2(b1(1,iti2),auxvec(1))
2682 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2683 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2684 s2=scalar2(b1(1,iti1),auxvec(1))
2685 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2686 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2687 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2689 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
2692 C Remaining derivatives of this turn contribution
2694 a_temp(1,1)=aggi(l,1)
2695 a_temp(1,2)=aggi(l,2)
2696 a_temp(2,1)=aggi(l,3)
2697 a_temp(2,2)=aggi(l,4)
2698 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2699 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2700 s1=scalar2(b1(1,iti2),auxvec(1))
2701 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2702 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2703 s2=scalar2(b1(1,iti1),auxvec(1))
2704 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2705 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2706 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2707 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
2708 a_temp(1,1)=aggi1(l,1)
2709 a_temp(1,2)=aggi1(l,2)
2710 a_temp(2,1)=aggi1(l,3)
2711 a_temp(2,2)=aggi1(l,4)
2712 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2713 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2714 s1=scalar2(b1(1,iti2),auxvec(1))
2715 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2716 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2717 s2=scalar2(b1(1,iti1),auxvec(1))
2718 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2719 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2720 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2721 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
2722 a_temp(1,1)=aggj(l,1)
2723 a_temp(1,2)=aggj(l,2)
2724 a_temp(2,1)=aggj(l,3)
2725 a_temp(2,2)=aggj(l,4)
2726 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2727 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2728 s1=scalar2(b1(1,iti2),auxvec(1))
2729 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2730 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2731 s2=scalar2(b1(1,iti1),auxvec(1))
2732 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2733 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2734 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2735 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
2736 a_temp(1,1)=aggj1(l,1)
2737 a_temp(1,2)=aggj1(l,2)
2738 a_temp(2,1)=aggj1(l,3)
2739 a_temp(2,2)=aggj1(l,4)
2740 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2741 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2742 s1=scalar2(b1(1,iti2),auxvec(1))
2743 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2744 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2745 s2=scalar2(b1(1,iti1),auxvec(1))
2746 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2747 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2748 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2749 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
2755 C-----------------------------------------------------------------------------
2756 subroutine vecpr(u,v,w)
2757 implicit real*8(a-h,o-z)
2758 dimension u(3),v(3),w(3)
2759 w(1)=u(2)*v(3)-u(3)*v(2)
2760 w(2)=-u(1)*v(3)+u(3)*v(1)
2761 w(3)=u(1)*v(2)-u(2)*v(1)
2764 C-----------------------------------------------------------------------------
2765 subroutine unormderiv(u,ugrad,unorm,ungrad)
2766 C This subroutine computes the derivatives of a normalized vector u, given
2767 C the derivatives computed without normalization conditions, ugrad. Returns
2770 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
2771 double precision vec(3)
2772 double precision scalar
2774 c write (2,*) 'ugrad',ugrad
2777 vec(i)=scalar(ugrad(1,i),u(1))
2779 c write (2,*) 'vec',vec
2782 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
2785 c write (2,*) 'ungrad',ungrad
2788 C-----------------------------------------------------------------------------
2789 subroutine escp(evdw2,evdw2_14)
2791 C This subroutine calculates the excluded-volume interaction energy between
2792 C peptide-group centers and side chains and its gradient in virtual-bond and
2793 C side-chain vectors.
2795 implicit real*8 (a-h,o-z)
2796 include 'DIMENSIONS'
2797 include 'DIMENSIONS.ZSCOPT'
2798 include 'COMMON.GEO'
2799 include 'COMMON.VAR'
2800 include 'COMMON.LOCAL'
2801 include 'COMMON.CHAIN'
2802 include 'COMMON.DERIV'
2803 include 'COMMON.INTERACT'
2804 include 'COMMON.FFIELD'
2805 include 'COMMON.IOUNITS'
2809 cd print '(a)','Enter ESCP'
2810 c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
2811 c & ' scal14',scal14
2812 do i=iatscp_s,iatscp_e
2813 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
2815 c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
2816 c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
2817 if (iteli.eq.0) goto 1225
2818 xi=0.5D0*(c(1,i)+c(1,i+1))
2819 yi=0.5D0*(c(2,i)+c(2,i+1))
2820 zi=0.5D0*(c(3,i)+c(3,i+1))
2822 do iint=1,nscp_gr(i)
2824 do j=iscpstart(i,iint),iscpend(i,iint)
2825 itypj=iabs(itype(j))
2826 if (itypj.eq.ntyp1) cycle
2827 C Uncomment following three lines for SC-p interactions
2831 C Uncomment following three lines for Ca-p interactions
2835 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
2837 e1=fac*fac*aad(itypj,iteli)
2838 e2=fac*bad(itypj,iteli)
2839 if (iabs(j-i) .le. 2) then
2842 evdw2_14=evdw2_14+e1+e2
2845 c write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
2846 c & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
2847 c & bad(itypj,iteli)
2851 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
2853 fac=-(evdwij+e1)*rrij
2858 cd write (iout,*) 'j<i'
2859 C Uncomment following three lines for SC-p interactions
2861 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
2864 cd write (iout,*) 'j>i'
2867 C Uncomment following line for SC-p interactions
2868 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
2872 gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
2876 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
2877 cd write (iout,*) ggg(1),ggg(2),ggg(3)
2880 gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
2890 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
2891 gradx_scp(j,i)=expon*gradx_scp(j,i)
2894 C******************************************************************************
2898 C To save time the factor EXPON has been extracted from ALL components
2899 C of GVDWC and GRADX. Remember to multiply them by this factor before further
2902 C******************************************************************************
2905 C--------------------------------------------------------------------------
2906 subroutine edis(ehpb)
2908 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
2910 implicit real*8 (a-h,o-z)
2911 include 'DIMENSIONS'
2912 include 'DIMENSIONS.ZSCOPT'
2913 include 'COMMON.SBRIDGE'
2914 include 'COMMON.CHAIN'
2915 include 'COMMON.DERIV'
2916 include 'COMMON.VAR'
2917 include 'COMMON.INTERACT'
2920 cd print *,'edis: nhpb=',nhpb,' fbr=',fbr
2921 cd print *,'link_start=',link_start,' link_end=',link_end
2922 if (link_end.eq.0) return
2923 do i=link_start,link_end
2924 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
2925 C CA-CA distance used in regularization of structure.
2928 C iii and jjj point to the residues for which the distance is assigned.
2929 if (ii.gt.nres) then
2936 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
2937 C distance and angle dependent SS bond potential.
2938 if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
2939 & iabs(itype(jjj)).eq.1) then
2940 call ssbond_ene(iii,jjj,eij)
2943 C Calculate the distance between the two points and its difference from the
2947 C Get the force constant corresponding to this distance.
2949 C Calculate the contribution to energy.
2950 ehpb=ehpb+waga*rdis*rdis
2952 C Evaluate gradient.
2955 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
2956 cd & ' waga=',waga,' fac=',fac
2958 ggg(j)=fac*(c(j,jj)-c(j,ii))
2960 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
2961 C If this is a SC-SC distance, we need to calculate the contributions to the
2962 C Cartesian gradient in the SC vectors (ghpbx).
2965 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2966 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2971 ghpbc(k,j)=ghpbc(k,j)+ggg(k)
2979 C--------------------------------------------------------------------------
2980 subroutine ssbond_ene(i,j,eij)
2982 C Calculate the distance and angle dependent SS-bond potential energy
2983 C using a free-energy function derived based on RHF/6-31G** ab initio
2984 C calculations of diethyl disulfide.
2986 C A. Liwo and U. Kozlowska, 11/24/03
2988 implicit real*8 (a-h,o-z)
2989 include 'DIMENSIONS'
2990 include 'DIMENSIONS.ZSCOPT'
2991 include 'COMMON.SBRIDGE'
2992 include 'COMMON.CHAIN'
2993 include 'COMMON.DERIV'
2994 include 'COMMON.LOCAL'
2995 include 'COMMON.INTERACT'
2996 include 'COMMON.VAR'
2997 include 'COMMON.IOUNITS'
2998 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
2999 itypi=iabs(itype(i))
3003 dxi=dc_norm(1,nres+i)
3004 dyi=dc_norm(2,nres+i)
3005 dzi=dc_norm(3,nres+i)
3006 dsci_inv=dsc_inv(itypi)
3007 itypj=iabs(itype(j))
3008 dscj_inv=dsc_inv(itypj)
3012 dxj=dc_norm(1,nres+j)
3013 dyj=dc_norm(2,nres+j)
3014 dzj=dc_norm(3,nres+j)
3015 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
3020 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
3021 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
3022 om12=dxi*dxj+dyi*dyj+dzi*dzj
3024 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
3025 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
3031 deltat12=om2-om1+2.0d0
3033 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
3034 & +akct*deltad*deltat12
3035 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
3036 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
3037 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
3038 c & " deltat12",deltat12," eij",eij
3039 ed=2*akcm*deltad+akct*deltat12
3041 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
3042 eom1=-2*akth*deltat1-pom1-om2*pom2
3043 eom2= 2*akth*deltat2+pom1-om1*pom2
3046 gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
3049 ghpbx(k,i)=ghpbx(k,i)-gg(k)
3050 & +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
3051 ghpbx(k,j)=ghpbx(k,j)+gg(k)
3052 & +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
3055 C Calculate the components of the gradient in DC and X
3059 ghpbc(l,k)=ghpbc(l,k)+gg(l)
3064 C--------------------------------------------------------------------------
3065 subroutine ebond(estr)
3067 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
3069 implicit real*8 (a-h,o-z)
3070 include 'DIMENSIONS'
3071 include 'DIMENSIONS.ZSCOPT'
3072 include 'COMMON.LOCAL'
3073 include 'COMMON.GEO'
3074 include 'COMMON.INTERACT'
3075 include 'COMMON.DERIV'
3076 include 'COMMON.VAR'
3077 include 'COMMON.CHAIN'
3078 include 'COMMON.IOUNITS'
3079 include 'COMMON.NAMES'
3080 include 'COMMON.FFIELD'
3081 include 'COMMON.CONTROL'
3082 logical energy_dec /.false./
3083 double precision u(3),ud(3)
3086 c write (iout,*) "distchainmax",distchainmax
3088 if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
3089 estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
3091 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
3092 & *dc(j,i-1)/vbld(i)
3094 if (energy_dec) write(iout,*)
3095 & "estr1",i,vbld(i),distchainmax,
3096 & gnmr1(vbld(i),-1.0d0,distchainmax)
3098 diff = vbld(i)-vbldp0
3099 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
3102 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
3107 estr=0.5d0*AKP*estr+estr1
3109 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
3113 if (iti.ne.10 .and. iti.ne.ntyp1) then
3116 diff=vbld(i+nres)-vbldsc0(1,iti)
3117 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3118 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
3119 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
3121 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
3125 diff=vbld(i+nres)-vbldsc0(j,iti)
3126 ud(j)=aksc(j,iti)*diff
3127 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
3141 uprod2=uprod2*u(k)*u(k)
3145 usumsqder=usumsqder+ud(j)*uprod2
3147 c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
3148 c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
3149 estr=estr+uprod/usum
3151 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
3159 C--------------------------------------------------------------------------
3160 subroutine ebend(etheta)
3162 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3163 C angles gamma and its derivatives in consecutive thetas and gammas.
3165 implicit real*8 (a-h,o-z)
3166 include 'DIMENSIONS'
3167 include 'DIMENSIONS.ZSCOPT'
3168 include 'COMMON.LOCAL'
3169 include 'COMMON.GEO'
3170 include 'COMMON.INTERACT'
3171 include 'COMMON.DERIV'
3172 include 'COMMON.VAR'
3173 include 'COMMON.CHAIN'
3174 include 'COMMON.IOUNITS'
3175 include 'COMMON.NAMES'
3176 include 'COMMON.FFIELD'
3177 common /calcthet/ term1,term2,termm,diffak,ratak,
3178 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3179 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3180 double precision y(2),z(2)
3182 time11=dexp(-2*time)
3185 c write (iout,*) "nres",nres
3186 c write (*,'(a,i2)') 'EBEND ICG=',icg
3187 c write (iout,*) ithet_start,ithet_end
3188 do i=ithet_start,ithet_end
3189 if (itype(i-1).eq.ntyp1) cycle
3190 C Zero the energy function and its derivative at 0 or pi.
3191 call splinthet(theta(i),0.5d0*delta,ss,ssd)
3193 ichir1=isign(1,itype(i-2))
3194 ichir2=isign(1,itype(i))
3195 if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
3196 if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
3197 if (itype(i-1).eq.10) then
3198 itype1=isign(10,itype(i-2))
3199 ichir11=isign(1,itype(i-2))
3200 ichir12=isign(1,itype(i-2))
3201 itype2=isign(10,itype(i))
3202 ichir21=isign(1,itype(i))
3203 ichir22=isign(1,itype(i))
3206 if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
3210 call proc_proc(phii,icrc)
3211 if (icrc.eq.1) phii=150.0
3221 if (i.lt.nres .and. itype(i).ne.ntyp1) then
3225 call proc_proc(phii1,icrc)
3226 if (icrc.eq.1) phii1=150.0
3238 C Calculate the "mean" value of theta from the part of the distribution
3239 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
3240 C In following comments this theta will be referred to as t_c.
3241 thet_pred_mean=0.0d0
3243 athetk=athet(k,it,ichir1,ichir2)
3244 bthetk=bthet(k,it,ichir1,ichir2)
3246 athetk=athet(k,itype1,ichir11,ichir12)
3247 bthetk=bthet(k,itype2,ichir21,ichir22)
3249 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
3251 c write (iout,*) "thet_pred_mean",thet_pred_mean
3252 dthett=thet_pred_mean*ssd
3253 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
3254 c write (iout,*) "thet_pred_mean",thet_pred_mean
3255 C Derivatives of the "mean" values in gamma1 and gamma2.
3256 dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
3257 &+athet(2,it,ichir1,ichir2)*y(1))*ss
3258 dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
3259 & +bthet(2,it,ichir1,ichir2)*z(1))*ss
3261 dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
3262 &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
3263 dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
3264 & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
3266 if (theta(i).gt.pi-delta) then
3267 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
3269 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
3270 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3271 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
3273 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
3275 else if (theta(i).lt.delta) then
3276 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
3277 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3278 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
3280 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
3281 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
3284 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
3287 etheta=etheta+ethetai
3288 c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
3289 c & rad2deg*phii,rad2deg*phii1,ethetai
3290 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
3291 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
3292 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
3295 C Ufff.... We've done all this!!!
3298 C---------------------------------------------------------------------------
3299 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
3301 implicit real*8 (a-h,o-z)
3302 include 'DIMENSIONS'
3303 include 'COMMON.LOCAL'
3304 include 'COMMON.IOUNITS'
3305 common /calcthet/ term1,term2,termm,diffak,ratak,
3306 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3307 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3308 C Calculate the contributions to both Gaussian lobes.
3309 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
3310 C The "polynomial part" of the "standard deviation" of this part of
3314 sig=sig*thet_pred_mean+polthet(j,it)
3316 C Derivative of the "interior part" of the "standard deviation of the"
3317 C gamma-dependent Gaussian lobe in t_c.
3318 sigtc=3*polthet(3,it)
3320 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
3323 C Set the parameters of both Gaussian lobes of the distribution.
3324 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
3325 fac=sig*sig+sigc0(it)
3328 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
3329 sigsqtc=-4.0D0*sigcsq*sigtc
3330 c print *,i,sig,sigtc,sigsqtc
3331 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
3332 sigtc=-sigtc/(fac*fac)
3333 C Following variable is sigma(t_c)**(-2)
3334 sigcsq=sigcsq*sigcsq
3336 sig0inv=1.0D0/sig0i**2
3337 delthec=thetai-thet_pred_mean
3338 delthe0=thetai-theta0i
3339 term1=-0.5D0*sigcsq*delthec*delthec
3340 term2=-0.5D0*sig0inv*delthe0*delthe0
3341 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
3342 C NaNs in taking the logarithm. We extract the largest exponent which is added
3343 C to the energy (this being the log of the distribution) at the end of energy
3344 C term evaluation for this virtual-bond angle.
3345 if (term1.gt.term2) then
3347 term2=dexp(term2-termm)
3351 term1=dexp(term1-termm)
3354 C The ratio between the gamma-independent and gamma-dependent lobes of
3355 C the distribution is a Gaussian function of thet_pred_mean too.
3356 diffak=gthet(2,it)-thet_pred_mean
3357 ratak=diffak/gthet(3,it)**2
3358 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
3359 C Let's differentiate it in thet_pred_mean NOW.
3361 C Now put together the distribution terms to make complete distribution.
3362 termexp=term1+ak*term2
3363 termpre=sigc+ak*sig0i
3364 C Contribution of the bending energy from this theta is just the -log of
3365 C the sum of the contributions from the two lobes and the pre-exponential
3366 C factor. Simple enough, isn't it?
3367 ethetai=(-dlog(termexp)-termm+dlog(termpre))
3368 C NOW the derivatives!!!
3369 C 6/6/97 Take into account the deformation.
3370 E_theta=(delthec*sigcsq*term1
3371 & +ak*delthe0*sig0inv*term2)/termexp
3372 E_tc=((sigtc+aktc*sig0i)/termpre
3373 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
3374 & aktc*term2)/termexp)
3377 c-----------------------------------------------------------------------------
3378 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
3379 implicit real*8 (a-h,o-z)
3380 include 'DIMENSIONS'
3381 include 'COMMON.LOCAL'
3382 include 'COMMON.IOUNITS'
3383 common /calcthet/ term1,term2,termm,diffak,ratak,
3384 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3385 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3386 delthec=thetai-thet_pred_mean
3387 delthe0=thetai-theta0i
3388 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
3389 t3 = thetai-thet_pred_mean
3393 t14 = t12+t6*sigsqtc
3395 t21 = thetai-theta0i
3401 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
3402 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
3403 & *(-t12*t9-ak*sig0inv*t27)
3407 C--------------------------------------------------------------------------
3408 subroutine ebend(etheta)
3410 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3411 C angles gamma and its derivatives in consecutive thetas and gammas.
3412 C ab initio-derived potentials from
3413 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
3415 implicit real*8 (a-h,o-z)
3416 include 'DIMENSIONS'
3417 include 'DIMENSIONS.ZSCOPT'
3418 include 'COMMON.LOCAL'
3419 include 'COMMON.GEO'
3420 include 'COMMON.INTERACT'
3421 include 'COMMON.DERIV'
3422 include 'COMMON.VAR'
3423 include 'COMMON.CHAIN'
3424 include 'COMMON.IOUNITS'
3425 include 'COMMON.NAMES'
3426 include 'COMMON.FFIELD'
3427 include 'COMMON.CONTROL'
3428 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
3429 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
3430 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
3431 & sinph1ph2(maxdouble,maxdouble)
3432 logical lprn /.false./, lprn1 /.false./
3434 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
3435 do i=ithet_start,ithet_end
3436 if (itype(i-1).eq.ntyp1) cycle
3437 if (iabs(itype(i+1)).eq.20) iblock=2
3438 if (iabs(itype(i+1)).ne.20) iblock=1
3442 theti2=0.5d0*theta(i)
3443 ityp2=ithetyp((itype(i-1)))
3445 coskt(k)=dcos(k*theti2)
3446 sinkt(k)=dsin(k*theti2)
3448 if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
3451 if (phii.ne.phii) phii=150.0
3455 ityp1=ithetyp((itype(i-2)))
3457 cosph1(k)=dcos(k*phii)
3458 sinph1(k)=dsin(k*phii)
3468 if (i.lt.nres .and. itype(i).ne.ntyp1) then
3471 if (phii1.ne.phii1) phii1=150.0
3476 ityp3=ithetyp((itype(i)))
3478 cosph2(k)=dcos(k*phii1)
3479 sinph2(k)=dsin(k*phii1)
3489 c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
3490 c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
3492 ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
3495 ccl=cosph1(l)*cosph2(k-l)
3496 ssl=sinph1(l)*sinph2(k-l)
3497 scl=sinph1(l)*cosph2(k-l)
3498 csl=cosph1(l)*sinph2(k-l)
3499 cosph1ph2(l,k)=ccl-ssl
3500 cosph1ph2(k,l)=ccl+ssl
3501 sinph1ph2(l,k)=scl+csl
3502 sinph1ph2(k,l)=scl-csl
3506 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
3507 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
3508 write (iout,*) "coskt and sinkt"
3510 write (iout,*) k,coskt(k),sinkt(k)
3514 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
3515 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
3518 & write (iout,*) "k",k,"
3519 & aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
3520 & " ethetai",ethetai
3523 write (iout,*) "cosph and sinph"
3525 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
3527 write (iout,*) "cosph1ph2 and sinph2ph2"
3530 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
3531 & sinph1ph2(l,k),sinph1ph2(k,l)
3534 write(iout,*) "ethetai",ethetai
3538 aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
3539 & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
3540 & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
3541 & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
3542 ethetai=ethetai+sinkt(m)*aux
3543 dethetai=dethetai+0.5d0*m*aux*coskt(m)
3544 dephii=dephii+k*sinkt(m)*(
3545 & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
3546 & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
3547 dephii1=dephii1+k*sinkt(m)*(
3548 & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
3549 & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
3551 & write (iout,*) "m",m," k",k," bbthet",
3552 & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
3553 & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
3554 & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
3555 & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
3559 & write(iout,*) "ethetai",ethetai
3563 aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
3564 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
3565 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
3566 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
3567 ethetai=ethetai+sinkt(m)*aux
3568 dethetai=dethetai+0.5d0*m*coskt(m)*aux
3569 dephii=dephii+l*sinkt(m)*(
3570 & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
3571 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
3572 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
3573 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
3574 dephii1=dephii1+(k-l)*sinkt(m)*(
3575 & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
3576 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
3577 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
3578 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
3580 write (iout,*) "m",m," k",k," l",l," ffthet",
3581 & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
3582 & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
3583 & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
3584 & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
3585 & " ethetai",ethetai
3586 write (iout,*) cosph1ph2(l,k)*sinkt(m),
3587 & cosph1ph2(k,l)*sinkt(m),
3588 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
3594 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
3595 & i,theta(i)*rad2deg,phii*rad2deg,
3596 & phii1*rad2deg,ethetai
3597 etheta=etheta+ethetai
3598 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3599 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3600 gloc(nphi+i-2,icg)=wang*dethetai
3606 c-----------------------------------------------------------------------------
3607 subroutine esc(escloc)
3608 C Calculate the local energy of a side chain and its derivatives in the
3609 C corresponding virtual-bond valence angles THETA and the spherical angles
3611 implicit real*8 (a-h,o-z)
3612 include 'DIMENSIONS'
3613 include 'DIMENSIONS.ZSCOPT'
3614 include 'COMMON.GEO'
3615 include 'COMMON.LOCAL'
3616 include 'COMMON.VAR'
3617 include 'COMMON.INTERACT'
3618 include 'COMMON.DERIV'
3619 include 'COMMON.CHAIN'
3620 include 'COMMON.IOUNITS'
3621 include 'COMMON.NAMES'
3622 include 'COMMON.FFIELD'
3623 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3624 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
3625 common /sccalc/ time11,time12,time112,theti,it,nlobit
3628 c write (iout,'(a)') 'ESC'
3629 do i=loc_start,loc_end
3631 if (it.eq.ntyp1) cycle
3632 if (it.eq.10) goto 1
3633 nlobit=nlob(iabs(it))
3634 c print *,'i=',i,' it=',it,' nlobit=',nlobit
3635 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3636 theti=theta(i+1)-pipol
3640 c write (iout,*) "i",i," x",x(1),x(2),x(3)
3642 if (x(2).gt.pi-delta) then
3646 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3648 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3649 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3651 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3652 & ddersc0(1),dersc(1))
3653 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3654 & ddersc0(3),dersc(3))
3656 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3658 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3659 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3660 & dersc0(2),esclocbi,dersc02)
3661 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3663 call splinthet(x(2),0.5d0*delta,ss,ssd)
3668 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3670 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3671 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3673 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3675 c write (iout,*) escloci
3676 else if (x(2).lt.delta) then
3680 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3682 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3683 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3685 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3686 & ddersc0(1),dersc(1))
3687 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3688 & ddersc0(3),dersc(3))
3690 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3692 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3693 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3694 & dersc0(2),esclocbi,dersc02)
3695 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3700 call splinthet(x(2),0.5d0*delta,ss,ssd)
3702 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3704 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3705 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3707 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3708 c write (iout,*) escloci
3710 call enesc(x,escloci,dersc,ddummy,.false.)
3713 escloc=escloc+escloci
3714 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3716 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3718 gloc(ialph(i,1),icg)=wscloc*dersc(2)
3719 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3724 C---------------------------------------------------------------------------
3725 subroutine enesc(x,escloci,dersc,ddersc,mixed)
3726 implicit real*8 (a-h,o-z)
3727 include 'DIMENSIONS'
3728 include 'COMMON.GEO'
3729 include 'COMMON.LOCAL'
3730 include 'COMMON.IOUNITS'
3731 common /sccalc/ time11,time12,time112,theti,it,nlobit
3732 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3733 double precision contr(maxlob,-1:1)
3735 c write (iout,*) 'it=',it,' nlobit=',nlobit
3739 if (mixed) ddersc(j)=0.0d0
3743 C Because of periodicity of the dependence of the SC energy in omega we have
3744 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3745 C To avoid underflows, first compute & store the exponents.
3753 z(k)=x(k)-censc(k,j,it)
3758 Axk=Axk+gaussc(l,k,j,it)*z(l)
3764 expfac=expfac+Ax(k,j,iii)*z(k)
3772 C As in the case of ebend, we want to avoid underflows in exponentiation and
3773 C subsequent NaNs and INFs in energy calculation.
3774 C Find the largest exponent
3778 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3782 cd print *,'it=',it,' emin=',emin
3784 C Compute the contribution to SC energy and derivatives
3788 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
3789 cd print *,'j=',j,' expfac=',expfac
3790 escloc_i=escloc_i+expfac
3792 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3796 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3797 & +gaussc(k,2,j,it))*expfac
3804 dersc(1)=dersc(1)/cos(theti)**2
3805 ddersc(1)=ddersc(1)/cos(theti)**2
3808 escloci=-(dlog(escloc_i)-emin)
3810 dersc(j)=dersc(j)/escloc_i
3814 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3819 C------------------------------------------------------------------------------
3820 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3821 implicit real*8 (a-h,o-z)
3822 include 'DIMENSIONS'
3823 include 'COMMON.GEO'
3824 include 'COMMON.LOCAL'
3825 include 'COMMON.IOUNITS'
3826 common /sccalc/ time11,time12,time112,theti,it,nlobit
3827 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3828 double precision contr(maxlob)
3839 z(k)=x(k)-censc(k,j,it)
3845 Axk=Axk+gaussc(l,k,j,it)*z(l)
3851 expfac=expfac+Ax(k,j)*z(k)
3856 C As in the case of ebend, we want to avoid underflows in exponentiation and
3857 C subsequent NaNs and INFs in energy calculation.
3858 C Find the largest exponent
3861 if (emin.gt.contr(j)) emin=contr(j)
3865 C Compute the contribution to SC energy and derivatives
3869 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
3870 escloc_i=escloc_i+expfac
3872 dersc(k)=dersc(k)+Ax(k,j)*expfac
3874 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3875 & +gaussc(1,2,j,it))*expfac
3879 dersc(1)=dersc(1)/cos(theti)**2
3880 dersc12=dersc12/cos(theti)**2
3881 escloci=-(dlog(escloc_i)-emin)
3883 dersc(j)=dersc(j)/escloc_i
3885 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3889 c----------------------------------------------------------------------------------
3890 subroutine esc(escloc)
3891 C Calculate the local energy of a side chain and its derivatives in the
3892 C corresponding virtual-bond valence angles THETA and the spherical angles
3893 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3894 C added by Urszula Kozlowska. 07/11/2007
3896 implicit real*8 (a-h,o-z)
3897 include 'DIMENSIONS'
3898 include 'DIMENSIONS.ZSCOPT'
3899 include 'COMMON.GEO'
3900 include 'COMMON.LOCAL'
3901 include 'COMMON.VAR'
3902 include 'COMMON.SCROT'
3903 include 'COMMON.INTERACT'
3904 include 'COMMON.DERIV'
3905 include 'COMMON.CHAIN'
3906 include 'COMMON.IOUNITS'
3907 include 'COMMON.NAMES'
3908 include 'COMMON.FFIELD'
3909 include 'COMMON.CONTROL'
3910 include 'COMMON.VECTORS'
3911 double precision x_prime(3),y_prime(3),z_prime(3)
3912 & , sumene,dsc_i,dp2_i,x(65),
3913 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3914 & de_dxx,de_dyy,de_dzz,de_dt
3915 double precision s1_t,s1_6_t,s2_t,s2_6_t
3917 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3918 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3919 & dt_dCi(3),dt_dCi1(3)
3920 common /sccalc/ time11,time12,time112,theti,it,nlobit
3923 do i=loc_start,loc_end
3924 if (itype(i).eq.ntyp1) cycle
3925 costtab(i+1) =dcos(theta(i+1))
3926 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3927 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3928 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3929 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3930 cosfac=dsqrt(cosfac2)
3931 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3932 sinfac=dsqrt(sinfac2)
3934 if (it.eq.10) goto 1
3936 C Compute the axes of tghe local cartesian coordinates system; store in
3937 c x_prime, y_prime and z_prime
3944 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3945 C & dc_norm(3,i+nres)
3947 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3948 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3951 z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
3954 c write (2,*) "x_prime",(x_prime(j),j=1,3)
3955 c write (2,*) "y_prime",(y_prime(j),j=1,3)
3956 c write (2,*) "z_prime",(z_prime(j),j=1,3)
3957 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3958 c & " xy",scalar(x_prime(1),y_prime(1)),
3959 c & " xz",scalar(x_prime(1),z_prime(1)),
3960 c & " yy",scalar(y_prime(1),y_prime(1)),
3961 c & " yz",scalar(y_prime(1),z_prime(1)),
3962 c & " zz",scalar(z_prime(1),z_prime(1))
3964 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3965 C to local coordinate system. Store in xx, yy, zz.
3971 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3972 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3973 zz = zz + z_prime(j)*dc_norm(j,i+nres)
3980 C Compute the energy of the ith side cbain
3982 c write (2,*) "xx",xx," yy",yy," zz",zz
3985 x(j) = sc_parmin(j,it)
3988 Cc diagnostics - remove later
3990 yy1 = dsin(alph(2))*dcos(omeg(2))
3991 zz1 = -dsign(1.0d0,itype(i))*dsin(alph(2))*dsin(omeg(2))
3992 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3993 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3995 C," --- ", xx_w,yy_w,zz_w
3998 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
3999 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
4001 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
4002 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
4004 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
4005 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
4006 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
4007 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
4008 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
4010 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
4011 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
4012 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
4013 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
4014 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
4016 dsc_i = 0.743d0+x(61)
4018 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4019 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
4020 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4021 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
4022 s1=(1+x(63))/(0.1d0 + dscp1)
4023 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
4024 s2=(1+x(65))/(0.1d0 + dscp2)
4025 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
4026 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
4027 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
4028 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
4030 c & dscp1,dscp2,sumene
4031 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4032 escloc = escloc + sumene
4033 c write (2,*) "escloc",escloc
4034 c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i),
4036 if (.not. calc_grad) goto 1
4039 C This section to check the numerical derivatives of the energy of ith side
4040 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
4041 C #define DEBUG in the code to turn it on.
4043 write (2,*) "sumene =",sumene
4047 write (2,*) xx,yy,zz
4048 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4049 de_dxx_num=(sumenep-sumene)/aincr
4051 write (2,*) "xx+ sumene from enesc=",sumenep
4054 write (2,*) xx,yy,zz
4055 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4056 de_dyy_num=(sumenep-sumene)/aincr
4058 write (2,*) "yy+ sumene from enesc=",sumenep
4061 write (2,*) xx,yy,zz
4062 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4063 de_dzz_num=(sumenep-sumene)/aincr
4065 write (2,*) "zz+ sumene from enesc=",sumenep
4066 costsave=cost2tab(i+1)
4067 sintsave=sint2tab(i+1)
4068 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
4069 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
4070 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4071 de_dt_num=(sumenep-sumene)/aincr
4072 write (2,*) " t+ sumene from enesc=",sumenep
4073 cost2tab(i+1)=costsave
4074 sint2tab(i+1)=sintsave
4075 C End of diagnostics section.
4078 C Compute the gradient of esc
4080 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
4081 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
4082 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
4083 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
4084 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
4085 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
4086 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
4087 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
4088 pom1=(sumene3*sint2tab(i+1)+sumene1)
4089 & *(pom_s1/dscp1+pom_s16*dscp1**4)
4090 pom2=(sumene4*cost2tab(i+1)+sumene2)
4091 & *(pom_s2/dscp2+pom_s26*dscp2**4)
4092 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4093 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4094 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4096 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4097 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4098 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4100 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4101 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4102 & +(pom1+pom2)*pom_dx
4104 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4107 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4108 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4109 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4111 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4112 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4113 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4114 & +x(59)*zz**2 +x(60)*xx*zz
4115 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4116 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4117 & +(pom1-pom2)*pom_dy
4119 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4122 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4123 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4124 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4125 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
4126 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
4127 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4128 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4129 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
4131 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4134 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4135 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4136 & +pom1*pom_dt1+pom2*pom_dt2
4138 write(2,*), "de_dt = ", de_dt,de_dt_num
4142 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4143 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4144 cosfac2xx=cosfac2*xx
4145 sinfac2yy=sinfac2*yy
4147 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4149 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4151 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4152 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4153 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4154 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4155 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4156 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4157 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4158 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4159 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4160 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4164 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
4165 & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
4166 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
4167 & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
4170 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4171 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4172 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4174 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4175 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4179 dXX_Ctab(k,i)=dXX_Ci(k)
4180 dXX_C1tab(k,i)=dXX_Ci1(k)
4181 dYY_Ctab(k,i)=dYY_Ci(k)
4182 dYY_C1tab(k,i)=dYY_Ci1(k)
4183 dZZ_Ctab(k,i)=dZZ_Ci(k)
4184 dZZ_C1tab(k,i)=dZZ_Ci1(k)
4185 dXX_XYZtab(k,i)=dXX_XYZ(k)
4186 dYY_XYZtab(k,i)=dYY_XYZ(k)
4187 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4191 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4192 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4193 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4194 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
4195 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4197 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4198 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4199 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4200 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4201 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4202 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4203 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
4204 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4206 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4207 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4209 C to check gradient call subroutine check_grad
4216 c------------------------------------------------------------------------------
4217 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4219 C This procedure calculates two-body contact function g(rij) and its derivative:
4222 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
4225 C where x=(rij-r0ij)/delta
4227 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4230 double precision rij,r0ij,eps0ij,fcont,fprimcont
4231 double precision x,x2,x4,delta
4235 if (x.lt.-1.0D0) then
4238 else if (x.le.1.0D0) then
4241 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4242 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4249 c------------------------------------------------------------------------------
4250 subroutine splinthet(theti,delta,ss,ssder)
4251 implicit real*8 (a-h,o-z)
4252 include 'DIMENSIONS'
4253 include 'DIMENSIONS.ZSCOPT'
4254 include 'COMMON.VAR'
4255 include 'COMMON.GEO'
4258 if (theti.gt.pipol) then
4259 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4261 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4266 c------------------------------------------------------------------------------
4267 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4269 double precision x,x0,delta,f0,f1,fprim0,f,fprim
4270 double precision ksi,ksi2,ksi3,a1,a2,a3
4271 a1=fprim0*delta/(f1-f0)
4277 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4278 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4281 c------------------------------------------------------------------------------
4282 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4284 double precision x,x0,delta,f0x,f1x,fprim0x,fx
4285 double precision ksi,ksi2,ksi3,a1,a2,a3
4290 a2=3*(f1x-f0x)-2*fprim0x*delta
4291 a3=fprim0x*delta-2*(f1x-f0x)
4292 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4295 C-----------------------------------------------------------------------------
4297 C-----------------------------------------------------------------------------
4298 subroutine etor(etors,edihcnstr,fact)
4299 implicit real*8 (a-h,o-z)
4300 include 'DIMENSIONS'
4301 include 'DIMENSIONS.ZSCOPT'
4302 include 'COMMON.VAR'
4303 include 'COMMON.GEO'
4304 include 'COMMON.LOCAL'
4305 include 'COMMON.TORSION'
4306 include 'COMMON.INTERACT'
4307 include 'COMMON.DERIV'
4308 include 'COMMON.CHAIN'
4309 include 'COMMON.NAMES'
4310 include 'COMMON.IOUNITS'
4311 include 'COMMON.FFIELD'
4312 include 'COMMON.TORCNSTR'
4314 C Set lprn=.true. for debugging
4318 do i=iphi_start,iphi_end
4319 if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
4320 & .or. itype(i).eq.ntyp1) cycle
4321 itori=itortyp(itype(i-2))
4322 itori1=itortyp(itype(i-1))
4325 C Proline-Proline pair is a special case...
4326 if (itori.eq.3 .and. itori1.eq.3) then
4327 if (phii.gt.-dwapi3) then
4329 fac=1.0D0/(1.0D0-cosphi)
4330 etorsi=v1(1,3,3)*fac
4331 etorsi=etorsi+etorsi
4332 etors=etors+etorsi-v1(1,3,3)
4333 gloci=gloci-3*fac*etorsi*dsin(3*phii)
4336 v1ij=v1(j+1,itori,itori1)
4337 v2ij=v2(j+1,itori,itori1)
4340 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4341 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4345 v1ij=v1(j,itori,itori1)
4346 v2ij=v2(j,itori,itori1)
4349 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4350 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4354 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4355 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4356 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4357 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4358 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4360 ! 6/20/98 - dihedral angle constraints
4363 itori=idih_constr(i)
4366 if (difi.gt.drange(i)) then
4368 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4369 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4370 else if (difi.lt.-drange(i)) then
4372 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4373 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4375 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4376 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4378 ! write (iout,*) 'edihcnstr',edihcnstr
4381 c------------------------------------------------------------------------------
4383 subroutine etor(etors,edihcnstr,fact)
4384 implicit real*8 (a-h,o-z)
4385 include 'DIMENSIONS'
4386 include 'DIMENSIONS.ZSCOPT'
4387 include 'COMMON.VAR'
4388 include 'COMMON.GEO'
4389 include 'COMMON.LOCAL'
4390 include 'COMMON.TORSION'
4391 include 'COMMON.INTERACT'
4392 include 'COMMON.DERIV'
4393 include 'COMMON.CHAIN'
4394 include 'COMMON.NAMES'
4395 include 'COMMON.IOUNITS'
4396 include 'COMMON.FFIELD'
4397 include 'COMMON.TORCNSTR'
4399 C Set lprn=.true. for debugging
4403 do i=iphi_start,iphi_end
4404 if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
4405 & .or. itype(i).eq.ntyp1) cycle
4406 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4407 if (iabs(itype(i)).eq.20) then
4412 itori=itortyp(itype(i-2))
4413 itori1=itortyp(itype(i-1))
4416 C Regular cosine and sine terms
4417 do j=1,nterm(itori,itori1,iblock)
4418 v1ij=v1(j,itori,itori1,iblock)
4419 v2ij=v2(j,itori,itori1,iblock)
4422 etors=etors+v1ij*cosphi+v2ij*sinphi
4423 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4427 C E = SUM ----------------------------------- - v1
4428 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4430 cosphi=dcos(0.5d0*phii)
4431 sinphi=dsin(0.5d0*phii)
4432 do j=1,nlor(itori,itori1,iblock)
4433 vl1ij=vlor1(j,itori,itori1)
4434 vl2ij=vlor2(j,itori,itori1)
4435 vl3ij=vlor3(j,itori,itori1)
4436 pom=vl2ij*cosphi+vl3ij*sinphi
4437 pom1=1.0d0/(pom*pom+1.0d0)
4438 etors=etors+vl1ij*pom1
4439 c if (energy_dec) etors_ii=etors_ii+
4442 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4444 C Subtract the constant term
4445 etors=etors-v0(itori,itori1,iblock)
4447 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4448 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4449 & (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
4450 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4451 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4454 ! 6/20/98 - dihedral angle constraints
4457 itori=idih_constr(i)
4459 difi=pinorm(phii-phi0(i))
4461 if (difi.gt.drange(i)) then
4463 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4464 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4465 edihi=0.25d0*ftors*difi**4
4466 else if (difi.lt.-drange(i)) then
4468 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4469 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4470 edihi=0.25d0*ftors*difi**4
4474 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4476 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4477 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4479 ! write (iout,*) 'edihcnstr',edihcnstr
4482 c----------------------------------------------------------------------------
4483 subroutine etor_d(etors_d,fact2)
4484 C 6/23/01 Compute double torsional energy
4485 implicit real*8 (a-h,o-z)
4486 include 'DIMENSIONS'
4487 include 'DIMENSIONS.ZSCOPT'
4488 include 'COMMON.VAR'
4489 include 'COMMON.GEO'
4490 include 'COMMON.LOCAL'
4491 include 'COMMON.TORSION'
4492 include 'COMMON.INTERACT'
4493 include 'COMMON.DERIV'
4494 include 'COMMON.CHAIN'
4495 include 'COMMON.NAMES'
4496 include 'COMMON.IOUNITS'
4497 include 'COMMON.FFIELD'
4498 include 'COMMON.TORCNSTR'
4500 C Set lprn=.true. for debugging
4504 do i=iphi_start,iphi_end-1
4505 if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
4506 & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
4507 if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4509 itori=itortyp(itype(i-2))
4510 itori1=itortyp(itype(i-1))
4511 itori2=itortyp(itype(i))
4517 if (iabs(itype(i+1)).eq.20) iblock=2
4518 C Regular cosine and sine terms
4519 do j=1,ntermd_1(itori,itori1,itori2,iblock)
4520 v1cij=v1c(1,j,itori,itori1,itori2,iblock)
4521 v1sij=v1s(1,j,itori,itori1,itori2,iblock)
4522 v2cij=v1c(2,j,itori,itori1,itori2,iblock)
4523 v2sij=v1s(2,j,itori,itori1,itori2,iblock)
4524 cosphi1=dcos(j*phii)
4525 sinphi1=dsin(j*phii)
4526 cosphi2=dcos(j*phii1)
4527 sinphi2=dsin(j*phii1)
4528 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4529 & v2cij*cosphi2+v2sij*sinphi2
4530 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4531 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4533 do k=2,ntermd_2(itori,itori1,itori2,iblock)
4535 v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
4536 v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
4537 v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
4538 v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
4539 cosphi1p2=dcos(l*phii+(k-l)*phii1)
4540 cosphi1m2=dcos(l*phii-(k-l)*phii1)
4541 sinphi1p2=dsin(l*phii+(k-l)*phii1)
4542 sinphi1m2=dsin(l*phii-(k-l)*phii1)
4543 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4544 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
4545 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4546 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4547 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4548 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4551 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4552 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4558 c------------------------------------------------------------------------------
4559 subroutine eback_sc_corr(esccor)
4560 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4561 c conformational states; temporarily implemented as differences
4562 c between UNRES torsional potentials (dependent on three types of
4563 c residues) and the torsional potentials dependent on all 20 types
4564 c of residues computed from AM1 energy surfaces of terminally-blocked
4565 c amino-acid residues.
4566 implicit real*8 (a-h,o-z)
4567 include 'DIMENSIONS'
4568 include 'DIMENSIONS.ZSCOPT'
4569 include 'COMMON.VAR'
4570 include 'COMMON.GEO'
4571 include 'COMMON.LOCAL'
4572 include 'COMMON.TORSION'
4573 include 'COMMON.SCCOR'
4574 include 'COMMON.INTERACT'
4575 include 'COMMON.DERIV'
4576 include 'COMMON.CHAIN'
4577 include 'COMMON.NAMES'
4578 include 'COMMON.IOUNITS'
4579 include 'COMMON.FFIELD'
4580 include 'COMMON.CONTROL'
4582 C Set lprn=.true. for debugging
4585 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
4587 do i=itau_start,itau_end
4588 if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
4590 isccori=isccortyp(itype(i-2))
4591 isccori1=isccortyp(itype(i-1))
4593 do intertyp=1,3 !intertyp
4594 cc Added 09 May 2012 (Adasko)
4595 cc Intertyp means interaction type of backbone mainchain correlation:
4596 c 1 = SC...Ca...Ca...Ca
4597 c 2 = Ca...Ca...Ca...SC
4598 c 3 = SC...Ca...Ca...SCi
4600 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
4601 & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
4602 & (itype(i-1).eq.ntyp1)))
4603 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
4604 & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
4605 & .or.(itype(i).eq.ntyp1)))
4606 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
4607 & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4608 & (itype(i-3).eq.ntyp1)))) cycle
4609 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
4610 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
4612 do j=1,nterm_sccor(isccori,isccori1)
4613 v1ij=v1sccor(j,intertyp,isccori,isccori1)
4614 v2ij=v2sccor(j,intertyp,isccori,isccori1)
4615 cosphi=dcos(j*tauangle(intertyp,i))
4616 sinphi=dsin(j*tauangle(intertyp,i))
4617 esccor=esccor+v1ij*cosphi+v2ij*sinphi
4618 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4620 c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
4621 c & nterm_sccor(isccori,isccori1),isccori,isccori1
4622 c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
4624 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4625 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4626 & (v1sccor(j,1,itori,itori1),j=1,6)
4627 & ,(v2sccor(j,1,itori,itori1),j=1,6)
4628 c gsccor_loc(i-3)=gloci
4633 c------------------------------------------------------------------------------
4634 subroutine multibody(ecorr)
4635 C This subroutine calculates multi-body contributions to energy following
4636 C the idea of Skolnick et al. If side chains I and J make a contact and
4637 C at the same time side chains I+1 and J+1 make a contact, an extra
4638 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4639 implicit real*8 (a-h,o-z)
4640 include 'DIMENSIONS'
4641 include 'COMMON.IOUNITS'
4642 include 'COMMON.DERIV'
4643 include 'COMMON.INTERACT'
4644 include 'COMMON.CONTACTS'
4645 double precision gx(3),gx1(3)
4648 C Set lprn=.true. for debugging
4652 write (iout,'(a)') 'Contact function values:'
4654 write (iout,'(i2,20(1x,i2,f10.5))')
4655 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4670 num_conti=num_cont(i)
4671 num_conti1=num_cont(i1)
4676 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4677 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4678 cd & ' ishift=',ishift
4679 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4680 C The system gains extra energy.
4681 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4682 endif ! j1==j+-ishift
4691 c------------------------------------------------------------------------------
4692 double precision function esccorr(i,j,k,l,jj,kk)
4693 implicit real*8 (a-h,o-z)
4694 include 'DIMENSIONS'
4695 include 'COMMON.IOUNITS'
4696 include 'COMMON.DERIV'
4697 include 'COMMON.INTERACT'
4698 include 'COMMON.CONTACTS'
4699 double precision gx(3),gx1(3)
4704 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4705 C Calculate the multi-body contribution to energy.
4706 C Calculate multi-body contributions to the gradient.
4707 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4708 cd & k,l,(gacont(m,kk,k),m=1,3)
4710 gx(m) =ekl*gacont(m,jj,i)
4711 gx1(m)=eij*gacont(m,kk,k)
4712 gradxorr(m,i)=gradxorr(m,i)-gx(m)
4713 gradxorr(m,j)=gradxorr(m,j)+gx(m)
4714 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4715 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4719 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4724 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4730 c------------------------------------------------------------------------------
4732 subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4733 implicit real*8 (a-h,o-z)
4734 include 'DIMENSIONS'
4735 integer dimen1,dimen2,atom,indx
4736 double precision buffer(dimen1,dimen2)
4737 double precision zapas
4738 common /contacts_hb/ zapas(3,ntyp,maxres,7),
4739 & facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres),
4740 & num_cont_hb(maxres),jcont_hb(ntyp,maxres)
4741 num_kont=num_cont_hb(atom)
4745 buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4748 buffer(i,indx+22)=facont_hb(i,atom)
4749 buffer(i,indx+23)=ees0p(i,atom)
4750 buffer(i,indx+24)=ees0m(i,atom)
4751 buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4753 buffer(1,indx+26)=dfloat(num_kont)
4756 c------------------------------------------------------------------------------
4757 subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4758 implicit real*8 (a-h,o-z)
4759 include 'DIMENSIONS'
4760 integer dimen1,dimen2,atom,indx
4761 double precision buffer(dimen1,dimen2)
4762 double precision zapas
4763 common /contacts_hb/ zapas(3,ntyp,maxres,7),
4764 & facont_hb(ntyp,maxres),ees0p(ntyp,maxres),
4765 & ees0m(ntyp,maxres),
4766 & num_cont_hb(maxres),jcont_hb(ntyp,maxres)
4767 num_kont=buffer(1,indx+26)
4768 num_kont_old=num_cont_hb(atom)
4769 num_cont_hb(atom)=num_kont+num_kont_old
4774 zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4777 facont_hb(ii,atom)=buffer(i,indx+22)
4778 ees0p(ii,atom)=buffer(i,indx+23)
4779 ees0m(ii,atom)=buffer(i,indx+24)
4780 jcont_hb(ii,atom)=buffer(i,indx+25)
4784 c------------------------------------------------------------------------------
4786 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4787 C This subroutine calculates multi-body contributions to hydrogen-bonding
4788 implicit real*8 (a-h,o-z)
4789 include 'DIMENSIONS'
4790 include 'DIMENSIONS.ZSCOPT'
4791 include 'COMMON.IOUNITS'
4793 include 'COMMON.INFO'
4795 include 'COMMON.FFIELD'
4796 include 'COMMON.DERIV'
4797 include 'COMMON.INTERACT'
4798 include 'COMMON.CONTACTS'
4800 parameter (max_cont=maxconts)
4801 parameter (max_dim=2*(8*3+2))
4802 parameter (msglen1=max_cont*max_dim*4)
4803 parameter (msglen2=2*msglen1)
4804 integer source,CorrelType,CorrelID,Error
4805 double precision buffer(max_cont,max_dim)
4807 double precision gx(3),gx1(3)
4810 C Set lprn=.true. for debugging
4815 if (fgProcs.le.1) goto 30
4817 write (iout,'(a)') 'Contact function values:'
4819 write (iout,'(2i3,50(1x,i2,f5.2))')
4820 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4821 & j=1,num_cont_hb(i))
4824 C Caution! Following code assumes that electrostatic interactions concerning
4825 C a given atom are split among at most two processors!
4835 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4838 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4839 if (MyRank.gt.0) then
4840 C Send correlation contributions to the preceding processor
4842 nn=num_cont_hb(iatel_s)
4843 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4844 cd write (iout,*) 'The BUFFER array:'
4846 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4848 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4850 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4851 C Clear the contacts of the atom passed to the neighboring processor
4852 nn=num_cont_hb(iatel_s+1)
4854 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4856 num_cont_hb(iatel_s)=0
4858 cd write (iout,*) 'Processor ',MyID,MyRank,
4859 cd & ' is sending correlation contribution to processor',MyID-1,
4860 cd & ' msglen=',msglen
4861 cd write (*,*) 'Processor ',MyID,MyRank,
4862 cd & ' is sending correlation contribution to processor',MyID-1,
4863 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4864 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4865 cd write (iout,*) 'Processor ',MyID,
4866 cd & ' has sent correlation contribution to processor',MyID-1,
4867 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4868 cd write (*,*) 'Processor ',MyID,
4869 cd & ' has sent correlation contribution to processor',MyID-1,
4870 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4872 endif ! (MyRank.gt.0)
4876 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4877 if (MyRank.lt.fgProcs-1) then
4878 C Receive correlation contributions from the next processor
4880 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4881 cd write (iout,*) 'Processor',MyID,
4882 cd & ' is receiving correlation contribution from processor',MyID+1,
4883 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4884 cd write (*,*) 'Processor',MyID,
4885 cd & ' is receiving correlation contribution from processor',MyID+1,
4886 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4888 do while (nbytes.le.0)
4889 call mp_probe(MyID+1,CorrelType,nbytes)
4891 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4892 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4893 cd write (iout,*) 'Processor',MyID,
4894 cd & ' has received correlation contribution from processor',MyID+1,
4895 cd & ' msglen=',msglen,' nbytes=',nbytes
4896 cd write (iout,*) 'The received BUFFER array:'
4898 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4900 if (msglen.eq.msglen1) then
4901 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4902 else if (msglen.eq.msglen2) then
4903 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4904 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4907 & 'ERROR!!!! message length changed while processing correlations.'
4909 & 'ERROR!!!! message length changed while processing correlations.'
4910 call mp_stopall(Error)
4911 endif ! msglen.eq.msglen1
4912 endif ! MyRank.lt.fgProcs-1
4919 write (iout,'(a)') 'Contact function values:'
4921 write (iout,'(2i3,50(1x,i2,f5.2))')
4922 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4923 & j=1,num_cont_hb(i))
4927 C Remove the loop below after debugging !!!
4934 C Calculate the local-electrostatic correlation terms
4935 do i=iatel_s,iatel_e+1
4937 num_conti=num_cont_hb(i)
4938 num_conti1=num_cont_hb(i+1)
4943 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4944 c & ' jj=',jj,' kk=',kk
4945 if (j1.eq.j+1 .or. j1.eq.j-1) then
4946 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4947 C The system gains extra energy.
4948 ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4950 else if (j1.eq.j) then
4951 C Contacts I-J and I-(J+1) occur simultaneously.
4952 C The system loses extra energy.
4953 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4958 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4959 c & ' jj=',jj,' kk=',kk
4961 C Contacts I-J and (I+1)-J occur simultaneously.
4962 C The system loses extra energy.
4963 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4970 c------------------------------------------------------------------------------
4971 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4973 C This subroutine calculates multi-body contributions to hydrogen-bonding
4974 implicit real*8 (a-h,o-z)
4975 include 'DIMENSIONS'
4976 include 'DIMENSIONS.ZSCOPT'
4977 include 'COMMON.IOUNITS'
4979 include 'COMMON.INFO'
4981 include 'COMMON.FFIELD'
4982 include 'COMMON.DERIV'
4983 include 'COMMON.INTERACT'
4984 include 'COMMON.CONTACTS'
4986 parameter (max_cont=maxconts)
4987 parameter (max_dim=2*(8*3+2))
4988 parameter (msglen1=max_cont*max_dim*4)
4989 parameter (msglen2=2*msglen1)
4990 integer source,CorrelType,CorrelID,Error
4991 double precision buffer(max_cont,max_dim)
4993 double precision gx(3),gx1(3)
4996 C Set lprn=.true. for debugging
5002 if (fgProcs.le.1) goto 30
5004 write (iout,'(a)') 'Contact function values:'
5006 write (iout,'(2i3,50(1x,i2,f5.2))')
5007 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5008 & j=1,num_cont_hb(i))
5011 C Caution! Following code assumes that electrostatic interactions concerning
5012 C a given atom are split among at most two processors!
5022 cd write (iout,*) 'MyRank',MyRank,' mm',mm
5025 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
5026 if (MyRank.gt.0) then
5027 C Send correlation contributions to the preceding processor
5029 nn=num_cont_hb(iatel_s)
5030 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
5031 cd write (iout,*) 'The BUFFER array:'
5033 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
5035 if (ielstart(iatel_s).gt.iatel_s+ispp) then
5037 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
5038 C Clear the contacts of the atom passed to the neighboring processor
5039 nn=num_cont_hb(iatel_s+1)
5041 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
5043 num_cont_hb(iatel_s)=0
5045 cd write (iout,*) 'Processor ',MyID,MyRank,
5046 cd & ' is sending correlation contribution to processor',MyID-1,
5047 cd & ' msglen=',msglen
5048 cd write (*,*) 'Processor ',MyID,MyRank,
5049 cd & ' is sending correlation contribution to processor',MyID-1,
5050 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5051 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
5052 cd write (iout,*) 'Processor ',MyID,
5053 cd & ' has sent correlation contribution to processor',MyID-1,
5054 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5055 cd write (*,*) 'Processor ',MyID,
5056 cd & ' has sent correlation contribution to processor',MyID-1,
5057 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5059 endif ! (MyRank.gt.0)
5063 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
5064 if (MyRank.lt.fgProcs-1) then
5065 C Receive correlation contributions from the next processor
5067 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
5068 cd write (iout,*) 'Processor',MyID,
5069 cd & ' is receiving correlation contribution from processor',MyID+1,
5070 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5071 cd write (*,*) 'Processor',MyID,
5072 cd & ' is receiving correlation contribution from processor',MyID+1,
5073 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5075 do while (nbytes.le.0)
5076 call mp_probe(MyID+1,CorrelType,nbytes)
5078 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
5079 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
5080 cd write (iout,*) 'Processor',MyID,
5081 cd & ' has received correlation contribution from processor',MyID+1,
5082 cd & ' msglen=',msglen,' nbytes=',nbytes
5083 cd write (iout,*) 'The received BUFFER array:'
5085 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
5087 if (msglen.eq.msglen1) then
5088 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
5089 else if (msglen.eq.msglen2) then
5090 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
5091 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
5094 & 'ERROR!!!! message length changed while processing correlations.'
5096 & 'ERROR!!!! message length changed while processing correlations.'
5097 call mp_stopall(Error)
5098 endif ! msglen.eq.msglen1
5099 endif ! MyRank.lt.fgProcs-1
5106 write (iout,'(a)') 'Contact function values:'
5108 write (iout,'(2i3,50(1x,i2,f5.2))')
5109 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5110 & j=1,num_cont_hb(i))
5116 C Remove the loop below after debugging !!!
5123 C Calculate the dipole-dipole interaction energies
5124 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5125 do i=iatel_s,iatel_e+1
5126 num_conti=num_cont_hb(i)
5133 C Calculate the local-electrostatic correlation terms
5134 do i=iatel_s,iatel_e+1
5136 num_conti=num_cont_hb(i)
5137 num_conti1=num_cont_hb(i+1)
5142 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5143 c & ' jj=',jj,' kk=',kk
5144 if (j1.eq.j+1 .or. j1.eq.j-1) then
5145 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5146 C The system gains extra energy.
5148 sqd1=dsqrt(d_cont(jj,i))
5149 sqd2=dsqrt(d_cont(kk,i1))
5150 sred_geom = sqd1*sqd2
5151 IF (sred_geom.lt.cutoff_corr) THEN
5152 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5154 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5155 c & ' jj=',jj,' kk=',kk
5156 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5157 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5159 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5160 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5163 cd write (iout,*) 'sred_geom=',sred_geom,
5164 cd & ' ekont=',ekont,' fprim=',fprimcont
5165 call calc_eello(i,j,i+1,j1,jj,kk)
5166 if (wcorr4.gt.0.0d0)
5167 & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5168 if (wcorr5.gt.0.0d0)
5169 & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5170 c print *,"wcorr5",ecorr5
5171 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5172 cd write(2,*)'ijkl',i,j,i+1,j1
5173 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5174 & .or. wturn6.eq.0.0d0))then
5175 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5176 ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5177 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5178 cd & 'ecorr6=',ecorr6
5179 cd write (iout,'(4e15.5)') sred_geom,
5180 cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
5181 cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
5182 cd & dabs(eello6(i,j,i+1,j1,jj,kk))
5183 else if (wturn6.gt.0.0d0
5184 & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5185 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5186 eturn6=eturn6+eello_turn6(i,jj,kk)
5187 cd write (2,*) 'multibody_eello:eturn6',eturn6
5191 else if (j1.eq.j) then
5192 C Contacts I-J and I-(J+1) occur simultaneously.
5193 C The system loses extra energy.
5194 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5199 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5200 c & ' jj=',jj,' kk=',kk
5202 C Contacts I-J and (I+1)-J occur simultaneously.
5203 C The system loses extra energy.
5204 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5211 c------------------------------------------------------------------------------
5212 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5213 implicit real*8 (a-h,o-z)
5214 include 'DIMENSIONS'
5215 include 'COMMON.IOUNITS'
5216 include 'COMMON.DERIV'
5217 include 'COMMON.INTERACT'
5218 include 'COMMON.CONTACTS'
5219 double precision gx(3),gx1(3)
5229 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5230 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5231 C Following 4 lines for diagnostics.
5236 c write (iout,*)'Contacts have occurred for peptide groups',i,j,
5238 c write (iout,*)'Contacts have occurred for peptide groups',
5239 c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5240 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5241 C Calculate the multi-body contribution to energy.
5242 ecorr=ecorr+ekont*ees
5244 C Calculate multi-body contributions to the gradient.
5246 ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5247 gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5248 & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5249 & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5250 gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5251 & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5252 & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5253 ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5254 gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5255 & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5256 & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5257 gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5258 & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5259 & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5263 gradcorr(ll,m)=gradcorr(ll,m)+
5264 & ees*ekl*gacont_hbr(ll,jj,i)-
5265 & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5266 & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5271 gradcorr(ll,m)=gradcorr(ll,m)+
5272 & ees*eij*gacont_hbr(ll,kk,k)-
5273 & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5274 & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5281 C---------------------------------------------------------------------------
5282 subroutine dipole(i,j,jj)
5283 implicit real*8 (a-h,o-z)
5284 include 'DIMENSIONS'
5285 include 'DIMENSIONS.ZSCOPT'
5286 include 'COMMON.IOUNITS'
5287 include 'COMMON.CHAIN'
5288 include 'COMMON.FFIELD'
5289 include 'COMMON.DERIV'
5290 include 'COMMON.INTERACT'
5291 include 'COMMON.CONTACTS'
5292 include 'COMMON.TORSION'
5293 include 'COMMON.VAR'
5294 include 'COMMON.GEO'
5295 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5297 iti1 = itortyp(itype(i+1))
5298 if (j.lt.nres-1) then
5299 if (itype(j).le.ntyp) then
5300 itj1 = itortyp(itype(j+1))
5308 dipi(iii,1)=Ub2(iii,i)
5309 dipderi(iii)=Ub2der(iii,i)
5310 dipi(iii,2)=b1(iii,iti1)
5311 dipj(iii,1)=Ub2(iii,j)
5312 dipderj(iii)=Ub2der(iii,j)
5313 dipj(iii,2)=b1(iii,itj1)
5317 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5320 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5323 if (.not.calc_grad) return
5328 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5332 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5337 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5338 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5340 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5342 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5344 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5348 C---------------------------------------------------------------------------
5349 subroutine calc_eello(i,j,k,l,jj,kk)
5351 C This subroutine computes matrices and vectors needed to calculate
5352 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5354 implicit real*8 (a-h,o-z)
5355 include 'DIMENSIONS'
5356 include 'DIMENSIONS.ZSCOPT'
5357 include 'COMMON.IOUNITS'
5358 include 'COMMON.CHAIN'
5359 include 'COMMON.DERIV'
5360 include 'COMMON.INTERACT'
5361 include 'COMMON.CONTACTS'
5362 include 'COMMON.TORSION'
5363 include 'COMMON.VAR'
5364 include 'COMMON.GEO'
5365 include 'COMMON.FFIELD'
5366 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5367 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5370 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5371 cd & ' jj=',jj,' kk=',kk
5372 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5375 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5376 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5379 call transpose2(aa1(1,1),aa1t(1,1))
5380 call transpose2(aa2(1,1),aa2t(1,1))
5383 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5384 & aa1tder(1,1,lll,kkk))
5385 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5386 & aa2tder(1,1,lll,kkk))
5390 C parallel orientation of the two CA-CA-CA frames.
5391 if (i.gt.1 .and. itype(i).le.ntyp) then
5392 iti=itortyp(itype(i))
5396 itk1=itortyp(itype(k+1))
5397 itj=itortyp(itype(j))
5398 if (l.lt.nres-1 .and. itype(l+1).le.ntyp) then
5399 itl1=itortyp(itype(l+1))
5403 C A1 kernel(j+1) A2T
5405 cd write (iout,'(3f10.5,5x,3f10.5)')
5406 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5408 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5409 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5410 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5411 C Following matrices are needed only for 6-th order cumulants
5412 IF (wcorr6.gt.0.0d0) THEN
5413 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5414 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5415 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5416 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5417 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5418 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5419 & ADtEAderx(1,1,1,1,1,1))
5421 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5422 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5423 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5424 & ADtEA1derx(1,1,1,1,1,1))
5426 C End 6-th order cumulants
5429 cd write (2,*) 'In calc_eello6'
5431 cd write (2,*) 'iii=',iii
5433 cd write (2,*) 'kkk=',kkk
5435 cd write (2,'(3(2f10.5),5x)')
5436 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5441 call transpose2(EUgder(1,1,k),auxmat(1,1))
5442 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5443 call transpose2(EUg(1,1,k),auxmat(1,1))
5444 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5445 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5449 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5450 & EAEAderx(1,1,lll,kkk,iii,1))
5454 C A1T kernel(i+1) A2
5455 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5456 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5457 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5458 C Following matrices are needed only for 6-th order cumulants
5459 IF (wcorr6.gt.0.0d0) THEN
5460 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5461 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5462 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5463 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5464 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
5465 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5466 & ADtEAderx(1,1,1,1,1,2))
5467 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5468 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5469 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5470 & ADtEA1derx(1,1,1,1,1,2))
5472 C End 6-th order cumulants
5473 call transpose2(EUgder(1,1,l),auxmat(1,1))
5474 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5475 call transpose2(EUg(1,1,l),auxmat(1,1))
5476 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5477 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5481 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5482 & EAEAderx(1,1,lll,kkk,iii,2))
5487 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5488 C They are needed only when the fifth- or the sixth-order cumulants are
5490 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5491 call transpose2(AEA(1,1,1),auxmat(1,1))
5492 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5493 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5494 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5495 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5496 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5497 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5498 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5499 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5500 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5501 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5502 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5503 call transpose2(AEA(1,1,2),auxmat(1,1))
5504 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5505 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5506 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5507 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5508 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5509 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5510 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5511 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5512 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5513 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5514 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5515 C Calculate the Cartesian derivatives of the vectors.
5519 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5520 call matvec2(auxmat(1,1),b1(1,iti),
5521 & AEAb1derx(1,lll,kkk,iii,1,1))
5522 call matvec2(auxmat(1,1),Ub2(1,i),
5523 & AEAb2derx(1,lll,kkk,iii,1,1))
5524 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5525 & AEAb1derx(1,lll,kkk,iii,2,1))
5526 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5527 & AEAb2derx(1,lll,kkk,iii,2,1))
5528 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5529 call matvec2(auxmat(1,1),b1(1,itj),
5530 & AEAb1derx(1,lll,kkk,iii,1,2))
5531 call matvec2(auxmat(1,1),Ub2(1,j),
5532 & AEAb2derx(1,lll,kkk,iii,1,2))
5533 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5534 & AEAb1derx(1,lll,kkk,iii,2,2))
5535 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5536 & AEAb2derx(1,lll,kkk,iii,2,2))
5543 C Antiparallel orientation of the two CA-CA-CA frames.
5544 if (i.gt.1 .and. itype(i).le.ntyp) then
5545 iti=itortyp(itype(i))
5549 itk1=itortyp(itype(k+1))
5550 itl=itortyp(itype(l))
5551 itj=itortyp(itype(j))
5552 if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
5553 itj1=itortyp(itype(j+1))
5557 C A2 kernel(j-1)T A1T
5558 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5559 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5560 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5561 C Following matrices are needed only for 6-th order cumulants
5562 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5563 & j.eq.i+4 .and. l.eq.i+3)) THEN
5564 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5565 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5566 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5567 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5568 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5569 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5570 & ADtEAderx(1,1,1,1,1,1))
5571 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5572 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5573 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5574 & ADtEA1derx(1,1,1,1,1,1))
5576 C End 6-th order cumulants
5577 call transpose2(EUgder(1,1,k),auxmat(1,1))
5578 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5579 call transpose2(EUg(1,1,k),auxmat(1,1))
5580 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5581 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5585 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5586 & EAEAderx(1,1,lll,kkk,iii,1))
5590 C A2T kernel(i+1)T A1
5591 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5592 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5593 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5594 C Following matrices are needed only for 6-th order cumulants
5595 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5596 & j.eq.i+4 .and. l.eq.i+3)) THEN
5597 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5598 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5599 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5600 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5601 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
5602 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5603 & ADtEAderx(1,1,1,1,1,2))
5604 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5605 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5606 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5607 & ADtEA1derx(1,1,1,1,1,2))
5609 C End 6-th order cumulants
5610 call transpose2(EUgder(1,1,j),auxmat(1,1))
5611 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5612 call transpose2(EUg(1,1,j),auxmat(1,1))
5613 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5614 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5618 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5619 & EAEAderx(1,1,lll,kkk,iii,2))
5624 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5625 C They are needed only when the fifth- or the sixth-order cumulants are
5627 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5628 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5629 call transpose2(AEA(1,1,1),auxmat(1,1))
5630 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5631 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5632 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5633 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5634 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5635 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5636 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5637 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5638 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5639 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5640 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5641 call transpose2(AEA(1,1,2),auxmat(1,1))
5642 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5643 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5644 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5645 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5646 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5647 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5648 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5649 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5650 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5651 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5652 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5653 C Calculate the Cartesian derivatives of the vectors.
5657 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5658 call matvec2(auxmat(1,1),b1(1,iti),
5659 & AEAb1derx(1,lll,kkk,iii,1,1))
5660 call matvec2(auxmat(1,1),Ub2(1,i),
5661 & AEAb2derx(1,lll,kkk,iii,1,1))
5662 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5663 & AEAb1derx(1,lll,kkk,iii,2,1))
5664 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5665 & AEAb2derx(1,lll,kkk,iii,2,1))
5666 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5667 call matvec2(auxmat(1,1),b1(1,itl),
5668 & AEAb1derx(1,lll,kkk,iii,1,2))
5669 call matvec2(auxmat(1,1),Ub2(1,l),
5670 & AEAb2derx(1,lll,kkk,iii,1,2))
5671 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5672 & AEAb1derx(1,lll,kkk,iii,2,2))
5673 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5674 & AEAb2derx(1,lll,kkk,iii,2,2))
5683 C---------------------------------------------------------------------------
5684 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5685 & KK,KKderg,AKA,AKAderg,AKAderx)
5689 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5690 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5691 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5696 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5698 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5701 cd if (lprn) write (2,*) 'In kernel'
5703 cd if (lprn) write (2,*) 'kkk=',kkk
5705 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5706 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5708 cd write (2,*) 'lll=',lll
5709 cd write (2,*) 'iii=1'
5711 cd write (2,'(3(2f10.5),5x)')
5712 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5715 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5716 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5718 cd write (2,*) 'lll=',lll
5719 cd write (2,*) 'iii=2'
5721 cd write (2,'(3(2f10.5),5x)')
5722 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5729 C---------------------------------------------------------------------------
5730 double precision function eello4(i,j,k,l,jj,kk)
5731 implicit real*8 (a-h,o-z)
5732 include 'DIMENSIONS'
5733 include 'DIMENSIONS.ZSCOPT'
5734 include 'COMMON.IOUNITS'
5735 include 'COMMON.CHAIN'
5736 include 'COMMON.DERIV'
5737 include 'COMMON.INTERACT'
5738 include 'COMMON.CONTACTS'
5739 include 'COMMON.TORSION'
5740 include 'COMMON.VAR'
5741 include 'COMMON.GEO'
5742 double precision pizda(2,2),ggg1(3),ggg2(3)
5743 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5747 cd print *,'eello4:',i,j,k,l,jj,kk
5748 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
5749 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
5750 cold eij=facont_hb(jj,i)
5751 cold ekl=facont_hb(kk,k)
5753 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5755 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5756 gcorr_loc(k-1)=gcorr_loc(k-1)
5757 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5759 gcorr_loc(l-1)=gcorr_loc(l-1)
5760 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5762 gcorr_loc(j-1)=gcorr_loc(j-1)
5763 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5768 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5769 & -EAEAderx(2,2,lll,kkk,iii,1)
5770 cd derx(lll,kkk,iii)=0.0d0
5774 cd gcorr_loc(l-1)=0.0d0
5775 cd gcorr_loc(j-1)=0.0d0
5776 cd gcorr_loc(k-1)=0.0d0
5778 cd write (iout,*)'Contacts have occurred for peptide groups',
5779 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
5780 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5781 if (j.lt.nres-1) then
5788 if (l.lt.nres-1) then
5796 cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5797 ggg1(ll)=eel4*g_contij(ll,1)
5798 ggg2(ll)=eel4*g_contij(ll,2)
5799 ghalf=0.5d0*ggg1(ll)
5801 gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5802 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5803 gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5804 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5805 cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5806 ghalf=0.5d0*ggg2(ll)
5808 gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5809 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5810 gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5811 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5816 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5817 gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5822 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5823 gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5829 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5834 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5838 cd write (2,*) iii,gcorr_loc(iii)
5842 cd write (2,*) 'ekont',ekont
5843 cd write (iout,*) 'eello4',ekont*eel4
5846 C---------------------------------------------------------------------------
5847 double precision function eello5(i,j,k,l,jj,kk)
5848 implicit real*8 (a-h,o-z)
5849 include 'DIMENSIONS'
5850 include 'DIMENSIONS.ZSCOPT'
5851 include 'COMMON.IOUNITS'
5852 include 'COMMON.CHAIN'
5853 include 'COMMON.DERIV'
5854 include 'COMMON.INTERACT'
5855 include 'COMMON.CONTACTS'
5856 include 'COMMON.TORSION'
5857 include 'COMMON.VAR'
5858 include 'COMMON.GEO'
5859 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5860 double precision ggg1(3),ggg2(3)
5861 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5866 C /l\ / \ \ / \ / \ / C
5867 C / \ / \ \ / \ / \ / C
5868 C j| o |l1 | o | o| o | | o |o C
5869 C \ |/k\| |/ \| / |/ \| |/ \| C
5870 C \i/ \ / \ / / \ / \ C
5872 C (I) (II) (III) (IV) C
5874 C eello5_1 eello5_2 eello5_3 eello5_4 C
5876 C Antiparallel chains C
5879 C /j\ / \ \ / \ / \ / C
5880 C / \ / \ \ / \ / \ / C
5881 C j1| o |l | o | o| o | | o |o C
5882 C \ |/k\| |/ \| / |/ \| |/ \| C
5883 C \i/ \ / \ / / \ / \ C
5885 C (I) (II) (III) (IV) C
5887 C eello5_1 eello5_2 eello5_3 eello5_4 C
5889 C o denotes a local interaction, vertical lines an electrostatic interaction. C
5891 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5892 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5897 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
5899 itk=itortyp(itype(k))
5900 itl=itortyp(itype(l))
5901 itj=itortyp(itype(j))
5906 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5907 cd & eel5_3_num,eel5_4_num)
5911 derx(lll,kkk,iii)=0.0d0
5915 cd eij=facont_hb(jj,i)
5916 cd ekl=facont_hb(kk,k)
5918 cd write (iout,*)'Contacts have occurred for peptide groups',
5919 cd & i,j,' fcont:',eij,' eij',' and ',k,l
5921 C Contribution from the graph I.
5922 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5923 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5924 call transpose2(EUg(1,1,k),auxmat(1,1))
5925 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5926 vv(1)=pizda(1,1)-pizda(2,2)
5927 vv(2)=pizda(1,2)+pizda(2,1)
5928 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5929 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5931 C Explicit gradient in virtual-dihedral angles.
5932 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5933 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5934 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5935 call transpose2(EUgder(1,1,k),auxmat1(1,1))
5936 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5937 vv(1)=pizda(1,1)-pizda(2,2)
5938 vv(2)=pizda(1,2)+pizda(2,1)
5939 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5940 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5941 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5942 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5943 vv(1)=pizda(1,1)-pizda(2,2)
5944 vv(2)=pizda(1,2)+pizda(2,1)
5946 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5947 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5948 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5950 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5951 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5952 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5954 C Cartesian gradient
5958 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5960 vv(1)=pizda(1,1)-pizda(2,2)
5961 vv(2)=pizda(1,2)+pizda(2,1)
5962 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5963 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5964 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5971 C Contribution from graph II
5972 call transpose2(EE(1,1,itk),auxmat(1,1))
5973 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5974 vv(1)=pizda(1,1)+pizda(2,2)
5975 vv(2)=pizda(2,1)-pizda(1,2)
5976 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5977 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5979 C Explicit gradient in virtual-dihedral angles.
5980 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5981 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5982 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5983 vv(1)=pizda(1,1)+pizda(2,2)
5984 vv(2)=pizda(2,1)-pizda(1,2)
5986 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5987 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5988 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5990 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5991 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5992 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5994 C Cartesian gradient
5998 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
6000 vv(1)=pizda(1,1)+pizda(2,2)
6001 vv(2)=pizda(2,1)-pizda(1,2)
6002 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6003 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
6004 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
6013 C Parallel orientation
6014 C Contribution from graph III
6015 call transpose2(EUg(1,1,l),auxmat(1,1))
6016 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6017 vv(1)=pizda(1,1)-pizda(2,2)
6018 vv(2)=pizda(1,2)+pizda(2,1)
6019 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
6020 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6022 C Explicit gradient in virtual-dihedral angles.
6023 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6024 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
6025 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
6026 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6027 vv(1)=pizda(1,1)-pizda(2,2)
6028 vv(2)=pizda(1,2)+pizda(2,1)
6029 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6030 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
6031 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6032 call transpose2(EUgder(1,1,l),auxmat1(1,1))
6033 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6034 vv(1)=pizda(1,1)-pizda(2,2)
6035 vv(2)=pizda(1,2)+pizda(2,1)
6036 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6037 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
6038 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6039 C Cartesian gradient
6043 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6045 vv(1)=pizda(1,1)-pizda(2,2)
6046 vv(2)=pizda(1,2)+pizda(2,1)
6047 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6048 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
6049 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6055 C Contribution from graph IV
6057 call transpose2(EE(1,1,itl),auxmat(1,1))
6058 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6059 vv(1)=pizda(1,1)+pizda(2,2)
6060 vv(2)=pizda(2,1)-pizda(1,2)
6061 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
6062 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6064 C Explicit gradient in virtual-dihedral angles.
6065 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6066 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
6067 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6068 vv(1)=pizda(1,1)+pizda(2,2)
6069 vv(2)=pizda(2,1)-pizda(1,2)
6070 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6071 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
6072 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
6073 C Cartesian gradient
6077 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6079 vv(1)=pizda(1,1)+pizda(2,2)
6080 vv(2)=pizda(2,1)-pizda(1,2)
6081 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6082 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
6083 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6089 C Antiparallel orientation
6090 C Contribution from graph III
6092 call transpose2(EUg(1,1,j),auxmat(1,1))
6093 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6094 vv(1)=pizda(1,1)-pizda(2,2)
6095 vv(2)=pizda(1,2)+pizda(2,1)
6096 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
6097 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6099 C Explicit gradient in virtual-dihedral angles.
6100 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6101 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
6102 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
6103 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6104 vv(1)=pizda(1,1)-pizda(2,2)
6105 vv(2)=pizda(1,2)+pizda(2,1)
6106 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6107 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
6108 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6109 call transpose2(EUgder(1,1,j),auxmat1(1,1))
6110 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6111 vv(1)=pizda(1,1)-pizda(2,2)
6112 vv(2)=pizda(1,2)+pizda(2,1)
6113 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6114 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
6115 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6116 C Cartesian gradient
6120 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6122 vv(1)=pizda(1,1)-pizda(2,2)
6123 vv(2)=pizda(1,2)+pizda(2,1)
6124 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6125 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
6126 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6132 C Contribution from graph IV
6134 call transpose2(EE(1,1,itj),auxmat(1,1))
6135 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6136 vv(1)=pizda(1,1)+pizda(2,2)
6137 vv(2)=pizda(2,1)-pizda(1,2)
6138 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6139 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6141 C Explicit gradient in virtual-dihedral angles.
6142 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6143 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6144 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6145 vv(1)=pizda(1,1)+pizda(2,2)
6146 vv(2)=pizda(2,1)-pizda(1,2)
6147 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6148 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6149 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6150 C Cartesian gradient
6154 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6156 vv(1)=pizda(1,1)+pizda(2,2)
6157 vv(2)=pizda(2,1)-pizda(1,2)
6158 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6159 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6160 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6167 eel5=eello5_1+eello5_2+eello5_3+eello5_4
6168 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6169 cd write (2,*) 'ijkl',i,j,k,l
6170 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6171 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
6173 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6174 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6175 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6176 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6178 if (j.lt.nres-1) then
6185 if (l.lt.nres-1) then
6195 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6197 ggg1(ll)=eel5*g_contij(ll,1)
6198 ggg2(ll)=eel5*g_contij(ll,2)
6199 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6200 ghalf=0.5d0*ggg1(ll)
6202 gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6203 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6204 gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6205 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6206 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6207 ghalf=0.5d0*ggg2(ll)
6209 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6210 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6211 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6212 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6217 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6218 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6223 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6224 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6230 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6235 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6239 cd write (2,*) iii,g_corr5_loc(iii)
6243 cd write (2,*) 'ekont',ekont
6244 cd write (iout,*) 'eello5',ekont*eel5
6247 c--------------------------------------------------------------------------
6248 double precision function eello6(i,j,k,l,jj,kk)
6249 implicit real*8 (a-h,o-z)
6250 include 'DIMENSIONS'
6251 include 'DIMENSIONS.ZSCOPT'
6252 include 'COMMON.IOUNITS'
6253 include 'COMMON.CHAIN'
6254 include 'COMMON.DERIV'
6255 include 'COMMON.INTERACT'
6256 include 'COMMON.CONTACTS'
6257 include 'COMMON.TORSION'
6258 include 'COMMON.VAR'
6259 include 'COMMON.GEO'
6260 include 'COMMON.FFIELD'
6261 double precision ggg1(3),ggg2(3)
6262 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6267 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6275 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6276 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6280 derx(lll,kkk,iii)=0.0d0
6284 cd eij=facont_hb(jj,i)
6285 cd ekl=facont_hb(kk,k)
6291 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6292 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6293 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6294 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6295 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6296 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6298 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6299 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6300 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6301 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6302 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6303 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6307 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6309 C If turn contributions are considered, they will be handled separately.
6310 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6311 cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6312 cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6313 cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6314 cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6315 cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6316 cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6319 if (j.lt.nres-1) then
6326 if (l.lt.nres-1) then
6334 ggg1(ll)=eel6*g_contij(ll,1)
6335 ggg2(ll)=eel6*g_contij(ll,2)
6336 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6337 ghalf=0.5d0*ggg1(ll)
6339 gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6340 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6341 gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6342 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6343 ghalf=0.5d0*ggg2(ll)
6344 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6346 gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6347 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6348 gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6349 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6354 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6355 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6360 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6361 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6367 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6372 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6376 cd write (2,*) iii,g_corr6_loc(iii)
6380 cd write (2,*) 'ekont',ekont
6381 cd write (iout,*) 'eello6',ekont*eel6
6384 c--------------------------------------------------------------------------
6385 double precision function eello6_graph1(i,j,k,l,imat,swap)
6386 implicit real*8 (a-h,o-z)
6387 include 'DIMENSIONS'
6388 include 'DIMENSIONS.ZSCOPT'
6389 include 'COMMON.IOUNITS'
6390 include 'COMMON.CHAIN'
6391 include 'COMMON.DERIV'
6392 include 'COMMON.INTERACT'
6393 include 'COMMON.CONTACTS'
6394 include 'COMMON.TORSION'
6395 include 'COMMON.VAR'
6396 include 'COMMON.GEO'
6397 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6401 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6403 C Parallel Antiparallel C
6409 C \ j|/k\| / \ |/k\|l / C
6414 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6415 itk=itortyp(itype(k))
6416 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6417 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6418 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6419 call transpose2(EUgC(1,1,k),auxmat(1,1))
6420 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6421 vv1(1)=pizda1(1,1)-pizda1(2,2)
6422 vv1(2)=pizda1(1,2)+pizda1(2,1)
6423 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6424 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6425 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6426 s5=scalar2(vv(1),Dtobr2(1,i))
6427 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6428 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6429 if (.not. calc_grad) return
6430 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6431 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6432 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6433 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6434 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6435 & +scalar2(vv(1),Dtobr2der(1,i)))
6436 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6437 vv1(1)=pizda1(1,1)-pizda1(2,2)
6438 vv1(2)=pizda1(1,2)+pizda1(2,1)
6439 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6440 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6442 g_corr6_loc(l-1)=g_corr6_loc(l-1)
6443 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6444 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6445 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6446 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6448 g_corr6_loc(j-1)=g_corr6_loc(j-1)
6449 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6450 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6451 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6452 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6454 call transpose2(EUgCder(1,1,k),auxmat(1,1))
6455 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6456 vv1(1)=pizda1(1,1)-pizda1(2,2)
6457 vv1(2)=pizda1(1,2)+pizda1(2,1)
6458 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6459 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6460 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6461 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6470 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6471 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6472 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6473 call transpose2(EUgC(1,1,k),auxmat(1,1))
6474 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6476 vv1(1)=pizda1(1,1)-pizda1(2,2)
6477 vv1(2)=pizda1(1,2)+pizda1(2,1)
6478 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6479 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6480 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6481 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6482 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6483 s5=scalar2(vv(1),Dtobr2(1,i))
6484 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6490 c----------------------------------------------------------------------------
6491 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6492 implicit real*8 (a-h,o-z)
6493 include 'DIMENSIONS'
6494 include 'DIMENSIONS.ZSCOPT'
6495 include 'COMMON.IOUNITS'
6496 include 'COMMON.CHAIN'
6497 include 'COMMON.DERIV'
6498 include 'COMMON.INTERACT'
6499 include 'COMMON.CONTACTS'
6500 include 'COMMON.TORSION'
6501 include 'COMMON.VAR'
6502 include 'COMMON.GEO'
6504 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6505 & auxvec1(2),auxvec2(2),auxmat1(2,2)
6508 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6510 C Parallel Antiparallel C
6516 C \ j|/k\| \ |/k\|l C
6521 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6522 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6523 C AL 7/4/01 s1 would occur in the sixth-order moment,
6524 C but not in a cluster cumulant
6526 s1=dip(1,jj,i)*dip(1,kk,k)
6528 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6529 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6530 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6531 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6532 call transpose2(EUg(1,1,k),auxmat(1,1))
6533 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6534 vv(1)=pizda(1,1)-pizda(2,2)
6535 vv(2)=pizda(1,2)+pizda(2,1)
6536 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6537 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6539 eello6_graph2=-(s1+s2+s3+s4)
6541 eello6_graph2=-(s2+s3+s4)
6544 if (.not. calc_grad) return
6545 C Derivatives in gamma(i-1)
6548 s1=dipderg(1,jj,i)*dip(1,kk,k)
6550 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6551 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6552 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6553 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6555 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6557 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6559 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6561 C Derivatives in gamma(k-1)
6563 s1=dip(1,jj,i)*dipderg(1,kk,k)
6565 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6566 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6567 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6568 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6569 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6570 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6571 vv(1)=pizda(1,1)-pizda(2,2)
6572 vv(2)=pizda(1,2)+pizda(2,1)
6573 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6575 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6577 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6579 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6580 C Derivatives in gamma(j-1) or gamma(l-1)
6583 s1=dipderg(3,jj,i)*dip(1,kk,k)
6585 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6586 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6587 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6588 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6589 vv(1)=pizda(1,1)-pizda(2,2)
6590 vv(2)=pizda(1,2)+pizda(2,1)
6591 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6594 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6596 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6599 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6600 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6602 C Derivatives in gamma(l-1) or gamma(j-1)
6605 s1=dip(1,jj,i)*dipderg(3,kk,k)
6607 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6608 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6609 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6610 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6611 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6612 vv(1)=pizda(1,1)-pizda(2,2)
6613 vv(2)=pizda(1,2)+pizda(2,1)
6614 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6617 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6619 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6622 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6623 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6625 C Cartesian derivatives.
6627 write (2,*) 'In eello6_graph2'
6629 write (2,*) 'iii=',iii
6631 write (2,*) 'kkk=',kkk
6633 write (2,'(3(2f10.5),5x)')
6634 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6644 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6646 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6649 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6651 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6652 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6654 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6655 call transpose2(EUg(1,1,k),auxmat(1,1))
6656 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6658 vv(1)=pizda(1,1)-pizda(2,2)
6659 vv(2)=pizda(1,2)+pizda(2,1)
6660 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6661 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6663 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6665 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6668 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6670 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6677 c----------------------------------------------------------------------------
6678 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6679 implicit real*8 (a-h,o-z)
6680 include 'DIMENSIONS'
6681 include 'DIMENSIONS.ZSCOPT'
6682 include 'COMMON.IOUNITS'
6683 include 'COMMON.CHAIN'
6684 include 'COMMON.DERIV'
6685 include 'COMMON.INTERACT'
6686 include 'COMMON.CONTACTS'
6687 include 'COMMON.TORSION'
6688 include 'COMMON.VAR'
6689 include 'COMMON.GEO'
6690 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6692 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6694 C Parallel Antiparallel C
6700 C j|/k\| / |/k\|l / C
6705 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6707 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6708 C energy moment and not to the cluster cumulant.
6709 iti=itortyp(itype(i))
6710 if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
6711 itj1=itortyp(itype(j+1))
6715 itk=itortyp(itype(k))
6716 itk1=itortyp(itype(k+1))
6717 if (l.lt.nres-1 .and. itype(l+1).le.ntyp) then
6718 itl1=itortyp(itype(l+1))
6723 s1=dip(4,jj,i)*dip(4,kk,k)
6725 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6726 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6727 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6728 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6729 call transpose2(EE(1,1,itk),auxmat(1,1))
6730 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6731 vv(1)=pizda(1,1)+pizda(2,2)
6732 vv(2)=pizda(2,1)-pizda(1,2)
6733 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6734 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6736 eello6_graph3=-(s1+s2+s3+s4)
6738 eello6_graph3=-(s2+s3+s4)
6741 if (.not. calc_grad) return
6742 C Derivatives in gamma(k-1)
6743 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6744 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6745 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6746 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6747 C Derivatives in gamma(l-1)
6748 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6749 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6750 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6751 vv(1)=pizda(1,1)+pizda(2,2)
6752 vv(2)=pizda(2,1)-pizda(1,2)
6753 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6754 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6755 C Cartesian derivatives.
6761 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6763 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6766 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6768 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6769 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6771 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6772 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6774 vv(1)=pizda(1,1)+pizda(2,2)
6775 vv(2)=pizda(2,1)-pizda(1,2)
6776 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6778 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6780 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6783 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6785 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6787 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6793 c----------------------------------------------------------------------------
6794 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6795 implicit real*8 (a-h,o-z)
6796 include 'DIMENSIONS'
6797 include 'DIMENSIONS.ZSCOPT'
6798 include 'COMMON.IOUNITS'
6799 include 'COMMON.CHAIN'
6800 include 'COMMON.DERIV'
6801 include 'COMMON.INTERACT'
6802 include 'COMMON.CONTACTS'
6803 include 'COMMON.TORSION'
6804 include 'COMMON.VAR'
6805 include 'COMMON.GEO'
6806 include 'COMMON.FFIELD'
6807 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6808 & auxvec1(2),auxmat1(2,2)
6810 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6812 C Parallel Antiparallel C
6818 C \ j|/k\| \ |/k\|l C
6823 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6825 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6826 C energy moment and not to the cluster cumulant.
6827 cd write (2,*) 'eello_graph4: wturn6',wturn6
6828 iti=itortyp(itype(i))
6829 itj=itortyp(itype(j))
6830 if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
6831 itj1=itortyp(itype(j+1))
6835 itk=itortyp(itype(k))
6836 if (k.lt.nres-1 .and. itype(k+1).le.ntyp) then
6837 itk1=itortyp(itype(k+1))
6841 itl=itortyp(itype(l))
6842 if (l.lt.nres-1) then
6843 itl1=itortyp(itype(l+1))
6847 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6848 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6849 cd & ' itl',itl,' itl1',itl1
6852 s1=dip(3,jj,i)*dip(3,kk,k)
6854 s1=dip(2,jj,j)*dip(2,kk,l)
6857 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6858 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6860 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6861 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6863 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6864 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6866 call transpose2(EUg(1,1,k),auxmat(1,1))
6867 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6868 vv(1)=pizda(1,1)-pizda(2,2)
6869 vv(2)=pizda(2,1)+pizda(1,2)
6870 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6871 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6873 eello6_graph4=-(s1+s2+s3+s4)
6875 eello6_graph4=-(s2+s3+s4)
6877 if (.not. calc_grad) return
6878 C Derivatives in gamma(i-1)
6882 s1=dipderg(2,jj,i)*dip(3,kk,k)
6884 s1=dipderg(4,jj,j)*dip(2,kk,l)
6887 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6889 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6890 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6892 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6893 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6895 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6896 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6897 cd write (2,*) 'turn6 derivatives'
6899 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6901 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6905 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6907 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6911 C Derivatives in gamma(k-1)
6914 s1=dip(3,jj,i)*dipderg(2,kk,k)
6916 s1=dip(2,jj,j)*dipderg(4,kk,l)
6919 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6920 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6922 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6923 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6925 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6926 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6928 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6929 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6930 vv(1)=pizda(1,1)-pizda(2,2)
6931 vv(2)=pizda(2,1)+pizda(1,2)
6932 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6933 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6935 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6937 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6941 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6943 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6946 C Derivatives in gamma(j-1) or gamma(l-1)
6947 if (l.eq.j+1 .and. l.gt.1) then
6948 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6949 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6950 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6951 vv(1)=pizda(1,1)-pizda(2,2)
6952 vv(2)=pizda(2,1)+pizda(1,2)
6953 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6954 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6955 else if (j.gt.1) then
6956 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6957 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6958 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6959 vv(1)=pizda(1,1)-pizda(2,2)
6960 vv(2)=pizda(2,1)+pizda(1,2)
6961 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6962 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6963 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6965 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6968 C Cartesian derivatives.
6975 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6977 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6981 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6983 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6987 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6989 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6991 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6992 & b1(1,itj1),auxvec(1))
6993 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6995 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6996 & b1(1,itl1),auxvec(1))
6997 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6999 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
7001 vv(1)=pizda(1,1)-pizda(2,2)
7002 vv(2)=pizda(2,1)+pizda(1,2)
7003 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
7005 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
7007 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
7010 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
7013 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
7016 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
7018 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
7020 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7024 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
7026 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
7029 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7031 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
7039 c----------------------------------------------------------------------------
7040 double precision function eello_turn6(i,jj,kk)
7041 implicit real*8 (a-h,o-z)
7042 include 'DIMENSIONS'
7043 include 'DIMENSIONS.ZSCOPT'
7044 include 'COMMON.IOUNITS'
7045 include 'COMMON.CHAIN'
7046 include 'COMMON.DERIV'
7047 include 'COMMON.INTERACT'
7048 include 'COMMON.CONTACTS'
7049 include 'COMMON.TORSION'
7050 include 'COMMON.VAR'
7051 include 'COMMON.GEO'
7052 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
7053 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
7055 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
7056 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
7057 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
7058 C the respective energy moment and not to the cluster cumulant.
7063 iti=itortyp(itype(i))
7064 itk=itortyp(itype(k))
7065 itk1=itortyp(itype(k+1))
7066 itl=itortyp(itype(l))
7067 itj=itortyp(itype(j))
7068 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
7069 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
7070 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7075 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7077 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
7081 derx_turn(lll,kkk,iii)=0.0d0
7088 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7090 cd write (2,*) 'eello6_5',eello6_5
7092 call transpose2(AEA(1,1,1),auxmat(1,1))
7093 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
7094 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
7095 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
7099 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7100 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
7101 s2 = scalar2(b1(1,itk),vtemp1(1))
7103 call transpose2(AEA(1,1,2),atemp(1,1))
7104 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
7105 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
7106 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7110 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
7111 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
7112 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
7114 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
7115 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
7116 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
7117 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
7118 ss13 = scalar2(b1(1,itk),vtemp4(1))
7119 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
7123 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7129 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7131 C Derivatives in gamma(i+2)
7133 call transpose2(AEA(1,1,1),auxmatd(1,1))
7134 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7135 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7136 call transpose2(AEAderg(1,1,2),atempd(1,1))
7137 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7138 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7142 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7143 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7144 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7150 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7151 C Derivatives in gamma(i+3)
7153 call transpose2(AEA(1,1,1),auxmatd(1,1))
7154 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7155 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7156 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7160 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7161 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7162 s2d = scalar2(b1(1,itk),vtemp1d(1))
7164 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7165 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7167 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7169 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7170 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7171 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7181 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7182 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7184 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7185 & -0.5d0*ekont*(s2d+s12d)
7187 C Derivatives in gamma(i+4)
7188 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7189 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7190 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7192 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7193 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7194 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7204 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7206 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7208 C Derivatives in gamma(i+5)
7210 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7211 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7212 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7216 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7217 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7218 s2d = scalar2(b1(1,itk),vtemp1d(1))
7220 call transpose2(AEA(1,1,2),atempd(1,1))
7221 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7222 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7226 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7227 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7229 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7230 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7231 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7241 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7242 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7244 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7245 & -0.5d0*ekont*(s2d+s12d)
7247 C Cartesian derivatives
7252 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7253 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7254 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7258 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7259 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7261 s2d = scalar2(b1(1,itk),vtemp1d(1))
7263 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7264 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7265 s8d = -(atempd(1,1)+atempd(2,2))*
7266 & scalar2(cc(1,1,itl),vtemp2(1))
7270 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7272 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7273 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7280 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7283 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7287 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7288 & - 0.5d0*(s8d+s12d)
7290 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7299 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7301 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7302 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7303 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7304 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7305 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7307 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7308 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7309 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7313 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7314 cd & 16*eel_turn6_num
7316 if (j.lt.nres-1) then
7323 if (l.lt.nres-1) then
7331 ggg1(ll)=eel_turn6*g_contij(ll,1)
7332 ggg2(ll)=eel_turn6*g_contij(ll,2)
7333 ghalf=0.5d0*ggg1(ll)
7335 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7336 & +ekont*derx_turn(ll,2,1)
7337 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7338 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7339 & +ekont*derx_turn(ll,4,1)
7340 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7341 ghalf=0.5d0*ggg2(ll)
7343 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7344 & +ekont*derx_turn(ll,2,2)
7345 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7346 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7347 & +ekont*derx_turn(ll,4,2)
7348 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7353 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7358 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7364 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7369 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7373 cd write (2,*) iii,g_corr6_loc(iii)
7376 eello_turn6=ekont*eel_turn6
7377 cd write (2,*) 'ekont',ekont
7378 cd write (2,*) 'eel_turn6',ekont*eel_turn6
7381 crc-------------------------------------------------
7382 SUBROUTINE MATVEC2(A1,V1,V2)
7383 implicit real*8 (a-h,o-z)
7384 include 'DIMENSIONS'
7385 DIMENSION A1(2,2),V1(2),V2(2)
7389 c 3 VI=VI+A1(I,K)*V1(K)
7393 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7394 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7399 C---------------------------------------
7400 SUBROUTINE MATMAT2(A1,A2,A3)
7401 implicit real*8 (a-h,o-z)
7402 include 'DIMENSIONS'
7403 DIMENSION A1(2,2),A2(2,2),A3(2,2)
7404 c DIMENSION AI3(2,2)
7408 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
7414 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7415 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7416 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7417 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7425 c-------------------------------------------------------------------------
7426 double precision function scalar2(u,v)
7428 double precision u(2),v(2)
7431 scalar2=u(1)*v(1)+u(2)*v(2)
7435 C-----------------------------------------------------------------------------
7437 subroutine transpose2(a,at)
7439 double precision a(2,2),at(2,2)
7446 c--------------------------------------------------------------------------
7447 subroutine transpose(n,a,at)
7450 double precision a(n,n),at(n,n)
7458 C---------------------------------------------------------------------------
7459 subroutine prodmat3(a1,a2,kk,transp,prod)
7462 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7464 crc double precision auxmat(2,2),prod_(2,2)
7467 crc call transpose2(kk(1,1),auxmat(1,1))
7468 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7469 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7471 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7472 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7473 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7474 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7475 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7476 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7477 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7478 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7481 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7482 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7484 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7485 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7486 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7487 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7488 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7489 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7490 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7491 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7494 c call transpose2(a2(1,1),a2t(1,1))
7497 crc print *,((prod_(i,j),i=1,2),j=1,2)
7498 crc print *,((prod(i,j),i=1,2),j=1,2)
7502 C-----------------------------------------------------------------------------
7503 double precision function scalar(u,v)
7505 double precision u(3),v(3)