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 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
1920 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
1921 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
1922 cd & xmedi,ymedi,zmedi,xj,yj,zj
1924 C Calculate contributions to the Cartesian gradient.
1927 facvdw=-6*rrmij*(ev1+evdwij)
1928 facel=-3*rrmij*(el1+eesij)
1935 * Radial derivatives. First process both termini of the fragment (i,j)
1942 gelc(k,i)=gelc(k,i)+ghalf
1943 gelc(k,j)=gelc(k,j)+ghalf
1946 * Loop over residues i+1 thru j-1.
1950 gelc(l,k)=gelc(l,k)+ggg(l)
1958 gvdwpp(k,i)=gvdwpp(k,i)+ghalf
1959 gvdwpp(k,j)=gvdwpp(k,j)+ghalf
1962 * Loop over residues i+1 thru j-1.
1966 gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
1973 fac=-3*rrmij*(facvdw+facvdw+facel)
1979 * Radial derivatives. First process both termini of the fragment (i,j)
1986 gelc(k,i)=gelc(k,i)+ghalf
1987 gelc(k,j)=gelc(k,j)+ghalf
1990 * Loop over residues i+1 thru j-1.
1994 gelc(l,k)=gelc(l,k)+ggg(l)
2001 ecosa=2.0D0*fac3*fac1+fac4
2004 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
2005 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
2007 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
2008 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2010 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
2011 cd & (dcosg(k),k=1,3)
2013 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
2017 gelc(k,i)=gelc(k,i)+ghalf
2018 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
2019 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2020 gelc(k,j)=gelc(k,j)+ghalf
2021 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
2022 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2026 gelc(l,k)=gelc(l,k)+ggg(l)
2031 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2032 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
2033 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2035 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
2036 C energy of a peptide unit is assumed in the form of a second-order
2037 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
2038 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
2039 C are computed for EVERY pair of non-contiguous peptide groups.
2041 if (j.lt.nres-1) then
2052 muij(kkk)=mu(k,i)*mu(l,j)
2055 cd write (iout,*) 'EELEC: i',i,' j',j
2056 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
2057 cd write(iout,*) 'muij',muij
2058 ury=scalar(uy(1,i),erij)
2059 urz=scalar(uz(1,i),erij)
2060 vry=scalar(uy(1,j),erij)
2061 vrz=scalar(uz(1,j),erij)
2062 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
2063 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
2064 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
2065 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
2066 C For diagnostics only
2071 fac=dsqrt(-ael6i)*r3ij
2072 cd write (2,*) 'fac=',fac
2073 C For diagnostics only
2079 cd write (iout,'(4i5,4f10.5)')
2080 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
2081 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
2082 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') (uy(k,i),k=1,3),
2083 cd & (uz(k,i),k=1,3),(uy(k,j),k=1,3),(uz(k,j),k=1,3)
2084 cd write (iout,'(4f10.5)')
2085 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
2086 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
2087 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
2088 cd write (iout,'(2i3,9f10.5/)') i,j,
2089 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
2091 C Derivatives of the elements of A in virtual-bond vectors
2092 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
2099 uryg(k,1)=scalar(erder(1,k),uy(1,i))
2100 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
2101 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
2102 urzg(k,1)=scalar(erder(1,k),uz(1,i))
2103 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
2104 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
2105 vryg(k,1)=scalar(erder(1,k),uy(1,j))
2106 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
2107 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
2108 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
2109 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
2110 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
2120 C Compute radial contributions to the gradient
2142 C Add the contributions coming from er
2145 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
2146 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
2147 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
2148 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
2151 C Derivatives in DC(i)
2152 ghalf1=0.5d0*agg(k,1)
2153 ghalf2=0.5d0*agg(k,2)
2154 ghalf3=0.5d0*agg(k,3)
2155 ghalf4=0.5d0*agg(k,4)
2156 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
2157 & -3.0d0*uryg(k,2)*vry)+ghalf1
2158 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
2159 & -3.0d0*uryg(k,2)*vrz)+ghalf2
2160 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
2161 & -3.0d0*urzg(k,2)*vry)+ghalf3
2162 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
2163 & -3.0d0*urzg(k,2)*vrz)+ghalf4
2164 C Derivatives in DC(i+1)
2165 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
2166 & -3.0d0*uryg(k,3)*vry)+agg(k,1)
2167 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
2168 & -3.0d0*uryg(k,3)*vrz)+agg(k,2)
2169 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
2170 & -3.0d0*urzg(k,3)*vry)+agg(k,3)
2171 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
2172 & -3.0d0*urzg(k,3)*vrz)+agg(k,4)
2173 C Derivatives in DC(j)
2174 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
2175 & -3.0d0*vryg(k,2)*ury)+ghalf1
2176 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
2177 & -3.0d0*vrzg(k,2)*ury)+ghalf2
2178 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
2179 & -3.0d0*vryg(k,2)*urz)+ghalf3
2180 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
2181 & -3.0d0*vrzg(k,2)*urz)+ghalf4
2182 C Derivatives in DC(j+1) or DC(nres-1)
2183 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
2184 & -3.0d0*vryg(k,3)*ury)
2185 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
2186 & -3.0d0*vrzg(k,3)*ury)
2187 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
2188 & -3.0d0*vryg(k,3)*urz)
2189 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
2190 & -3.0d0*vrzg(k,3)*urz)
2195 C Derivatives in DC(i+1)
2196 cd aggi1(k,1)=agg(k,1)
2197 cd aggi1(k,2)=agg(k,2)
2198 cd aggi1(k,3)=agg(k,3)
2199 cd aggi1(k,4)=agg(k,4)
2200 C Derivatives in DC(j)
2205 C Derivatives in DC(j+1)
2210 if (j.eq.nres-1 .and. i.lt.j-2) then
2212 aggj1(k,l)=aggj1(k,l)+agg(k,l)
2213 cd aggj1(k,l)=agg(k,l)
2219 C Check the loc-el terms by numerical integration
2229 aggi(k,l)=-aggi(k,l)
2230 aggi1(k,l)=-aggi1(k,l)
2231 aggj(k,l)=-aggj(k,l)
2232 aggj1(k,l)=-aggj1(k,l)
2235 if (j.lt.nres-1) then
2241 aggi(k,l)=-aggi(k,l)
2242 aggi1(k,l)=-aggi1(k,l)
2243 aggj(k,l)=-aggj(k,l)
2244 aggj1(k,l)=-aggj1(k,l)
2255 aggi(k,l)=-aggi(k,l)
2256 aggi1(k,l)=-aggi1(k,l)
2257 aggj(k,l)=-aggj(k,l)
2258 aggj1(k,l)=-aggj1(k,l)
2264 IF (wel_loc.gt.0.0d0) THEN
2265 C Contribution to the local-electrostatic energy coming from the i-j pair
2266 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
2268 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
2269 cd write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
2270 eel_loc=eel_loc+eel_loc_ij
2271 C Partial derivatives in virtual-bond dihedral angles gamma
2274 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
2275 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
2276 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
2277 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
2278 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
2279 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
2280 cd call checkint3(i,j,mu1,mu2,a22,a23,a32,a33,acipa,eel_loc_ij)
2281 cd write(iout,*) 'agg ',agg
2282 cd write(iout,*) 'aggi ',aggi
2283 cd write(iout,*) 'aggi1',aggi1
2284 cd write(iout,*) 'aggj ',aggj
2285 cd write(iout,*) 'aggj1',aggj1
2287 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
2289 ggg(l)=agg(l,1)*muij(1)+
2290 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
2294 gel_loc(l,k)=gel_loc(l,k)+ggg(l)
2297 C Remaining derivatives of eello
2299 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
2300 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
2301 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
2302 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
2303 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
2304 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
2305 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
2306 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
2310 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
2311 C Contributions from turns
2316 call eturn34(i,j,eello_turn3,eello_turn4)
2318 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
2319 if (j.gt.i+1 .and. num_conti.le.maxconts) then
2321 C Calculate the contact function. The ith column of the array JCONT will
2322 C contain the numbers of atoms that make contacts with the atom I (of numbers
2323 C greater than I). The arrays FACONT and GACONT will contain the values of
2324 C the contact function and its derivative.
2325 c r0ij=1.02D0*rpp(iteli,itelj)
2326 c r0ij=1.11D0*rpp(iteli,itelj)
2327 r0ij=2.20D0*rpp(iteli,itelj)
2328 c r0ij=1.55D0*rpp(iteli,itelj)
2329 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
2330 if (fcont.gt.0.0D0) then
2331 num_conti=num_conti+1
2332 if (num_conti.gt.maxconts) then
2333 write (iout,*) 'WARNING - max. # of contacts exceeded;',
2334 & ' will skip next contacts for this conf.'
2336 jcont_hb(num_conti,i)=j
2337 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
2338 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2339 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
2341 d_cont(num_conti,i)=rij
2342 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
2343 C --- Electrostatic-interaction matrix ---
2344 a_chuj(1,1,num_conti,i)=a22
2345 a_chuj(1,2,num_conti,i)=a23
2346 a_chuj(2,1,num_conti,i)=a32
2347 a_chuj(2,2,num_conti,i)=a33
2348 C --- Gradient of rij
2350 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
2353 c a_chuj(1,1,num_conti,i)=-0.61d0
2354 c a_chuj(1,2,num_conti,i)= 0.4d0
2355 c a_chuj(2,1,num_conti,i)= 0.65d0
2356 c a_chuj(2,2,num_conti,i)= 0.50d0
2357 c else if (i.eq.2) then
2358 c a_chuj(1,1,num_conti,i)= 0.0d0
2359 c a_chuj(1,2,num_conti,i)= 0.0d0
2360 c a_chuj(2,1,num_conti,i)= 0.0d0
2361 c a_chuj(2,2,num_conti,i)= 0.0d0
2363 C --- and its gradients
2364 cd write (iout,*) 'i',i,' j',j
2366 cd write (iout,*) 'iii 1 kkk',kkk
2367 cd write (iout,*) agg(kkk,:)
2370 cd write (iout,*) 'iii 2 kkk',kkk
2371 cd write (iout,*) aggi(kkk,:)
2374 cd write (iout,*) 'iii 3 kkk',kkk
2375 cd write (iout,*) aggi1(kkk,:)
2378 cd write (iout,*) 'iii 4 kkk',kkk
2379 cd write (iout,*) aggj(kkk,:)
2382 cd write (iout,*) 'iii 5 kkk',kkk
2383 cd write (iout,*) aggj1(kkk,:)
2390 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
2391 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
2392 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
2393 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
2394 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
2396 c a_chuj_der(k,l,m,mm,num_conti,i)=0.0d0
2402 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
2403 C Calculate contact energies
2405 wij=cosa-3.0D0*cosb*cosg
2408 c fac3=dsqrt(-ael6i)/r0ij**3
2409 fac3=dsqrt(-ael6i)*r3ij
2410 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
2411 ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
2413 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
2414 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
2415 C Diagnostics. Comment out or remove after debugging!
2416 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
2417 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
2418 c ees0m(num_conti,i)=0.0D0
2420 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
2421 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
2422 facont_hb(num_conti,i)=fcont
2424 C Angular derivatives of the contact function
2425 ees0pij1=fac3/ees0pij
2426 ees0mij1=fac3/ees0mij
2427 fac3p=-3.0D0*fac3*rrmij
2428 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
2429 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
2431 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
2432 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
2433 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
2434 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
2435 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
2436 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
2437 ecosap=ecosa1+ecosa2
2438 ecosbp=ecosb1+ecosb2
2439 ecosgp=ecosg1+ecosg2
2440 ecosam=ecosa1-ecosa2
2441 ecosbm=ecosb1-ecosb2
2442 ecosgm=ecosg1-ecosg2
2451 fprimcont=fprimcont/rij
2452 cd facont_hb(num_conti,i)=1.0D0
2453 C Following line is for diagnostics.
2456 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
2457 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2460 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
2461 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
2463 gggp(1)=gggp(1)+ees0pijp*xj
2464 gggp(2)=gggp(2)+ees0pijp*yj
2465 gggp(3)=gggp(3)+ees0pijp*zj
2466 gggm(1)=gggm(1)+ees0mijp*xj
2467 gggm(2)=gggm(2)+ees0mijp*yj
2468 gggm(3)=gggm(3)+ees0mijp*zj
2469 C Derivatives due to the contact function
2470 gacont_hbr(1,num_conti,i)=fprimcont*xj
2471 gacont_hbr(2,num_conti,i)=fprimcont*yj
2472 gacont_hbr(3,num_conti,i)=fprimcont*zj
2474 ghalfp=0.5D0*gggp(k)
2475 ghalfm=0.5D0*gggm(k)
2476 gacontp_hb1(k,num_conti,i)=ghalfp
2477 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
2478 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2479 gacontp_hb2(k,num_conti,i)=ghalfp
2480 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
2481 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2482 gacontp_hb3(k,num_conti,i)=gggp(k)
2483 gacontm_hb1(k,num_conti,i)=ghalfm
2484 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
2485 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2486 gacontm_hb2(k,num_conti,i)=ghalfm
2487 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
2488 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2489 gacontm_hb3(k,num_conti,i)=gggm(k)
2492 C Diagnostics. Comment out or remove after debugging!
2494 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
2495 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
2496 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
2497 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
2498 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
2499 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
2502 endif ! num_conti.le.maxconts
2507 num_cont_hb(i)=num_conti
2511 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
2512 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
2514 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
2515 ccc eel_loc=eel_loc+eello_turn3
2518 C-----------------------------------------------------------------------------
2519 subroutine eturn34(i,j,eello_turn3,eello_turn4)
2520 C Third- and fourth-order contributions from turns
2521 implicit real*8 (a-h,o-z)
2522 include 'DIMENSIONS'
2523 include 'DIMENSIONS.ZSCOPT'
2524 include 'COMMON.IOUNITS'
2525 include 'COMMON.GEO'
2526 include 'COMMON.VAR'
2527 include 'COMMON.LOCAL'
2528 include 'COMMON.CHAIN'
2529 include 'COMMON.DERIV'
2530 include 'COMMON.INTERACT'
2531 include 'COMMON.CONTACTS'
2532 include 'COMMON.TORSION'
2533 include 'COMMON.VECTORS'
2534 include 'COMMON.FFIELD'
2536 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
2537 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
2538 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
2539 double precision agg(3,4),aggi(3,4),aggi1(3,4),
2540 & aggj(3,4),aggj1(3,4),a_temp(2,2)
2541 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
2543 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2545 C Third-order contributions
2552 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2553 cd call checkint_turn3(i,a_temp,eello_turn3_num)
2554 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
2555 call transpose2(auxmat(1,1),auxmat1(1,1))
2556 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2557 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
2558 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
2559 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
2560 cd & ' eello_turn3_num',4*eello_turn3_num
2562 C Derivatives in gamma(i)
2563 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
2564 call transpose2(auxmat2(1,1),pizda(1,1))
2565 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2566 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
2567 C Derivatives in gamma(i+1)
2568 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
2569 call transpose2(auxmat2(1,1),pizda(1,1))
2570 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2571 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
2572 & +0.5d0*(pizda(1,1)+pizda(2,2))
2573 C Cartesian derivatives
2575 a_temp(1,1)=aggi(l,1)
2576 a_temp(1,2)=aggi(l,2)
2577 a_temp(2,1)=aggi(l,3)
2578 a_temp(2,2)=aggi(l,4)
2579 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2580 gcorr3_turn(l,i)=gcorr3_turn(l,i)
2581 & +0.5d0*(pizda(1,1)+pizda(2,2))
2582 a_temp(1,1)=aggi1(l,1)
2583 a_temp(1,2)=aggi1(l,2)
2584 a_temp(2,1)=aggi1(l,3)
2585 a_temp(2,2)=aggi1(l,4)
2586 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2587 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
2588 & +0.5d0*(pizda(1,1)+pizda(2,2))
2589 a_temp(1,1)=aggj(l,1)
2590 a_temp(1,2)=aggj(l,2)
2591 a_temp(2,1)=aggj(l,3)
2592 a_temp(2,2)=aggj(l,4)
2593 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2594 gcorr3_turn(l,j)=gcorr3_turn(l,j)
2595 & +0.5d0*(pizda(1,1)+pizda(2,2))
2596 a_temp(1,1)=aggj1(l,1)
2597 a_temp(1,2)=aggj1(l,2)
2598 a_temp(2,1)=aggj1(l,3)
2599 a_temp(2,2)=aggj1(l,4)
2600 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2601 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
2602 & +0.5d0*(pizda(1,1)+pizda(2,2))
2605 else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
2606 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2608 C Fourth-order contributions
2616 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2617 cd call checkint_turn4(i,a_temp,eello_turn4_num)
2618 iti1=itortyp(itype(i+1))
2619 iti2=itortyp(itype(i+2))
2620 iti3=itortyp(itype(i+3))
2621 call transpose2(EUg(1,1,i+1),e1t(1,1))
2622 call transpose2(Eug(1,1,i+2),e2t(1,1))
2623 call transpose2(Eug(1,1,i+3),e3t(1,1))
2624 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2625 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2626 s1=scalar2(b1(1,iti2),auxvec(1))
2627 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2628 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2629 s2=scalar2(b1(1,iti1),auxvec(1))
2630 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2631 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2632 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2633 eello_turn4=eello_turn4-(s1+s2+s3)
2634 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
2635 cd & ' eello_turn4_num',8*eello_turn4_num
2636 C Derivatives in gamma(i)
2638 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
2639 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
2640 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
2641 s1=scalar2(b1(1,iti2),auxvec(1))
2642 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
2643 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2644 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
2645 C Derivatives in gamma(i+1)
2646 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
2647 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
2648 s2=scalar2(b1(1,iti1),auxvec(1))
2649 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
2650 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2651 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2652 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
2653 C Derivatives in gamma(i+2)
2654 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
2655 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
2656 s1=scalar2(b1(1,iti2),auxvec(1))
2657 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
2658 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
2659 s2=scalar2(b1(1,iti1),auxvec(1))
2660 call matmat2(auxmat(1,1),e2t(1,1),auxmat(1,1))
2661 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2662 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2663 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
2664 C Cartesian derivatives
2665 C Derivatives of this turn contributions in DC(i+2)
2666 if (j.lt.nres-1) then
2668 a_temp(1,1)=agg(l,1)
2669 a_temp(1,2)=agg(l,2)
2670 a_temp(2,1)=agg(l,3)
2671 a_temp(2,2)=agg(l,4)
2672 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2673 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2674 s1=scalar2(b1(1,iti2),auxvec(1))
2675 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2676 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2677 s2=scalar2(b1(1,iti1),auxvec(1))
2678 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2679 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2680 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2682 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
2685 C Remaining derivatives of this turn contribution
2687 a_temp(1,1)=aggi(l,1)
2688 a_temp(1,2)=aggi(l,2)
2689 a_temp(2,1)=aggi(l,3)
2690 a_temp(2,2)=aggi(l,4)
2691 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2692 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2693 s1=scalar2(b1(1,iti2),auxvec(1))
2694 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2695 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2696 s2=scalar2(b1(1,iti1),auxvec(1))
2697 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2698 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2699 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2700 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
2701 a_temp(1,1)=aggi1(l,1)
2702 a_temp(1,2)=aggi1(l,2)
2703 a_temp(2,1)=aggi1(l,3)
2704 a_temp(2,2)=aggi1(l,4)
2705 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2706 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2707 s1=scalar2(b1(1,iti2),auxvec(1))
2708 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2709 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2710 s2=scalar2(b1(1,iti1),auxvec(1))
2711 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2712 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2713 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2714 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
2715 a_temp(1,1)=aggj(l,1)
2716 a_temp(1,2)=aggj(l,2)
2717 a_temp(2,1)=aggj(l,3)
2718 a_temp(2,2)=aggj(l,4)
2719 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2720 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2721 s1=scalar2(b1(1,iti2),auxvec(1))
2722 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2723 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2724 s2=scalar2(b1(1,iti1),auxvec(1))
2725 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2726 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2727 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2728 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
2729 a_temp(1,1)=aggj1(l,1)
2730 a_temp(1,2)=aggj1(l,2)
2731 a_temp(2,1)=aggj1(l,3)
2732 a_temp(2,2)=aggj1(l,4)
2733 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2734 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2735 s1=scalar2(b1(1,iti2),auxvec(1))
2736 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2737 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2738 s2=scalar2(b1(1,iti1),auxvec(1))
2739 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2740 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2741 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2742 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
2748 C-----------------------------------------------------------------------------
2749 subroutine vecpr(u,v,w)
2750 implicit real*8(a-h,o-z)
2751 dimension u(3),v(3),w(3)
2752 w(1)=u(2)*v(3)-u(3)*v(2)
2753 w(2)=-u(1)*v(3)+u(3)*v(1)
2754 w(3)=u(1)*v(2)-u(2)*v(1)
2757 C-----------------------------------------------------------------------------
2758 subroutine unormderiv(u,ugrad,unorm,ungrad)
2759 C This subroutine computes the derivatives of a normalized vector u, given
2760 C the derivatives computed without normalization conditions, ugrad. Returns
2763 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
2764 double precision vec(3)
2765 double precision scalar
2767 c write (2,*) 'ugrad',ugrad
2770 vec(i)=scalar(ugrad(1,i),u(1))
2772 c write (2,*) 'vec',vec
2775 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
2778 c write (2,*) 'ungrad',ungrad
2781 C-----------------------------------------------------------------------------
2782 subroutine escp(evdw2,evdw2_14)
2784 C This subroutine calculates the excluded-volume interaction energy between
2785 C peptide-group centers and side chains and its gradient in virtual-bond and
2786 C side-chain vectors.
2788 implicit real*8 (a-h,o-z)
2789 include 'DIMENSIONS'
2790 include 'DIMENSIONS.ZSCOPT'
2791 include 'COMMON.GEO'
2792 include 'COMMON.VAR'
2793 include 'COMMON.LOCAL'
2794 include 'COMMON.CHAIN'
2795 include 'COMMON.DERIV'
2796 include 'COMMON.INTERACT'
2797 include 'COMMON.FFIELD'
2798 include 'COMMON.IOUNITS'
2802 cd print '(a)','Enter ESCP'
2803 c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
2804 c & ' scal14',scal14
2805 do i=iatscp_s,iatscp_e
2806 if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
2808 c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
2809 c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
2810 if (iteli.eq.0) goto 1225
2811 xi=0.5D0*(c(1,i)+c(1,i+1))
2812 yi=0.5D0*(c(2,i)+c(2,i+1))
2813 zi=0.5D0*(c(3,i)+c(3,i+1))
2815 do iint=1,nscp_gr(i)
2817 do j=iscpstart(i,iint),iscpend(i,iint)
2818 itypj=iabs(itype(j))
2819 if (itypj.eq.ntyp1) cycle
2820 C Uncomment following three lines for SC-p interactions
2824 C Uncomment following three lines for Ca-p interactions
2828 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
2830 e1=fac*fac*aad(itypj,iteli)
2831 e2=fac*bad(itypj,iteli)
2832 if (iabs(j-i) .le. 2) then
2835 evdw2_14=evdw2_14+e1+e2
2838 c write (iout,*) i,j,evdwij
2842 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
2844 fac=-(evdwij+e1)*rrij
2849 cd write (iout,*) 'j<i'
2850 C Uncomment following three lines for SC-p interactions
2852 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
2855 cd write (iout,*) 'j>i'
2858 C Uncomment following line for SC-p interactions
2859 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
2863 gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
2867 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
2868 cd write (iout,*) ggg(1),ggg(2),ggg(3)
2871 gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
2881 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
2882 gradx_scp(j,i)=expon*gradx_scp(j,i)
2885 C******************************************************************************
2889 C To save time the factor EXPON has been extracted from ALL components
2890 C of GVDWC and GRADX. Remember to multiply them by this factor before further
2893 C******************************************************************************
2896 C--------------------------------------------------------------------------
2897 subroutine edis(ehpb)
2899 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
2901 implicit real*8 (a-h,o-z)
2902 include 'DIMENSIONS'
2903 include 'DIMENSIONS.ZSCOPT'
2904 include 'COMMON.SBRIDGE'
2905 include 'COMMON.CHAIN'
2906 include 'COMMON.DERIV'
2907 include 'COMMON.VAR'
2908 include 'COMMON.INTERACT'
2911 cd print *,'edis: nhpb=',nhpb,' fbr=',fbr
2912 cd print *,'link_start=',link_start,' link_end=',link_end
2913 if (link_end.eq.0) return
2914 do i=link_start,link_end
2915 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
2916 C CA-CA distance used in regularization of structure.
2919 C iii and jjj point to the residues for which the distance is assigned.
2920 if (ii.gt.nres) then
2927 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
2928 C distance and angle dependent SS bond potential.
2929 if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
2930 & iabs(itype(jjj)).eq.1) then
2931 call ssbond_ene(iii,jjj,eij)
2934 C Calculate the distance between the two points and its difference from the
2938 C Get the force constant corresponding to this distance.
2940 C Calculate the contribution to energy.
2941 ehpb=ehpb+waga*rdis*rdis
2943 C Evaluate gradient.
2946 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
2947 cd & ' waga=',waga,' fac=',fac
2949 ggg(j)=fac*(c(j,jj)-c(j,ii))
2951 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
2952 C If this is a SC-SC distance, we need to calculate the contributions to the
2953 C Cartesian gradient in the SC vectors (ghpbx).
2956 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2957 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2962 ghpbc(k,j)=ghpbc(k,j)+ggg(k)
2970 C--------------------------------------------------------------------------
2971 subroutine ssbond_ene(i,j,eij)
2973 C Calculate the distance and angle dependent SS-bond potential energy
2974 C using a free-energy function derived based on RHF/6-31G** ab initio
2975 C calculations of diethyl disulfide.
2977 C A. Liwo and U. Kozlowska, 11/24/03
2979 implicit real*8 (a-h,o-z)
2980 include 'DIMENSIONS'
2981 include 'DIMENSIONS.ZSCOPT'
2982 include 'COMMON.SBRIDGE'
2983 include 'COMMON.CHAIN'
2984 include 'COMMON.DERIV'
2985 include 'COMMON.LOCAL'
2986 include 'COMMON.INTERACT'
2987 include 'COMMON.VAR'
2988 include 'COMMON.IOUNITS'
2989 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
2990 itypi=iabs(itype(i))
2994 dxi=dc_norm(1,nres+i)
2995 dyi=dc_norm(2,nres+i)
2996 dzi=dc_norm(3,nres+i)
2997 dsci_inv=dsc_inv(itypi)
2998 itypj=iabs(itype(j))
2999 dscj_inv=dsc_inv(itypj)
3003 dxj=dc_norm(1,nres+j)
3004 dyj=dc_norm(2,nres+j)
3005 dzj=dc_norm(3,nres+j)
3006 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
3011 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
3012 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
3013 om12=dxi*dxj+dyi*dyj+dzi*dzj
3015 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
3016 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
3022 deltat12=om2-om1+2.0d0
3024 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
3025 & +akct*deltad*deltat12
3026 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
3027 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
3028 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
3029 c & " deltat12",deltat12," eij",eij
3030 ed=2*akcm*deltad+akct*deltat12
3032 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
3033 eom1=-2*akth*deltat1-pom1-om2*pom2
3034 eom2= 2*akth*deltat2+pom1-om1*pom2
3037 gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
3040 ghpbx(k,i)=ghpbx(k,i)-gg(k)
3041 & +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
3042 ghpbx(k,j)=ghpbx(k,j)+gg(k)
3043 & +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
3046 C Calculate the components of the gradient in DC and X
3050 ghpbc(l,k)=ghpbc(l,k)+gg(l)
3055 C--------------------------------------------------------------------------
3056 subroutine ebond(estr)
3058 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
3060 implicit real*8 (a-h,o-z)
3061 include 'DIMENSIONS'
3062 include 'DIMENSIONS.ZSCOPT'
3063 include 'COMMON.LOCAL'
3064 include 'COMMON.GEO'
3065 include 'COMMON.INTERACT'
3066 include 'COMMON.DERIV'
3067 include 'COMMON.VAR'
3068 include 'COMMON.CHAIN'
3069 include 'COMMON.IOUNITS'
3070 include 'COMMON.NAMES'
3071 include 'COMMON.FFIELD'
3072 include 'COMMON.CONTROL'
3073 logical energy_dec /.false./
3074 double precision u(3),ud(3)
3077 write (iout,*) "distchainmax",distchainmax
3079 if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
3080 estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
3082 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
3083 & *dc(j,i-1)/vbld(i)
3085 if (energy_dec) write(iout,*)
3086 & "estr1",i,vbld(i),distchainmax,
3087 & gnmr1(vbld(i),-1.0d0,distchainmax)
3089 diff = vbld(i)-vbldp0
3090 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
3093 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
3098 estr=0.5d0*AKP*estr+estr1
3100 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
3104 if (iti.ne.10 .and. iti.ne.ntyp1) then
3107 diff=vbld(i+nres)-vbldsc0(1,iti)
3108 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3109 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
3110 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
3112 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
3116 diff=vbld(i+nres)-vbldsc0(j,iti)
3117 ud(j)=aksc(j,iti)*diff
3118 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
3132 uprod2=uprod2*u(k)*u(k)
3136 usumsqder=usumsqder+ud(j)*uprod2
3138 c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
3139 c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
3140 estr=estr+uprod/usum
3142 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
3150 C--------------------------------------------------------------------------
3151 subroutine ebend(etheta)
3153 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3154 C angles gamma and its derivatives in consecutive thetas and gammas.
3156 implicit real*8 (a-h,o-z)
3157 include 'DIMENSIONS'
3158 include 'DIMENSIONS.ZSCOPT'
3159 include 'COMMON.LOCAL'
3160 include 'COMMON.GEO'
3161 include 'COMMON.INTERACT'
3162 include 'COMMON.DERIV'
3163 include 'COMMON.VAR'
3164 include 'COMMON.CHAIN'
3165 include 'COMMON.IOUNITS'
3166 include 'COMMON.NAMES'
3167 include 'COMMON.FFIELD'
3168 common /calcthet/ term1,term2,termm,diffak,ratak,
3169 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3170 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3171 double precision y(2),z(2)
3173 time11=dexp(-2*time)
3176 c write (iout,*) "nres",nres
3177 c write (*,'(a,i2)') 'EBEND ICG=',icg
3178 c write (iout,*) ithet_start,ithet_end
3179 do i=ithet_start,ithet_end
3180 if (itype(i-1).eq.ntyp1) cycle
3181 C Zero the energy function and its derivative at 0 or pi.
3182 call splinthet(theta(i),0.5d0*delta,ss,ssd)
3184 ichir1=isign(1,itype(i-2))
3185 ichir2=isign(1,itype(i))
3186 if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
3187 if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
3188 if (itype(i-1).eq.10) then
3189 itype1=isign(10,itype(i-2))
3190 ichir11=isign(1,itype(i-2))
3191 ichir12=isign(1,itype(i-2))
3192 itype2=isign(10,itype(i))
3193 ichir21=isign(1,itype(i))
3194 ichir22=isign(1,itype(i))
3197 if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
3201 call proc_proc(phii,icrc)
3202 if (icrc.eq.1) phii=150.0
3212 if (i.lt.nres .and. itype(i).ne.ntyp1) then
3216 call proc_proc(phii1,icrc)
3217 if (icrc.eq.1) phii1=150.0
3229 C Calculate the "mean" value of theta from the part of the distribution
3230 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
3231 C In following comments this theta will be referred to as t_c.
3232 thet_pred_mean=0.0d0
3234 athetk=athet(k,it,ichir1,ichir2)
3235 bthetk=bthet(k,it,ichir1,ichir2)
3237 athetk=athet(k,itype1,ichir11,ichir12)
3238 bthetk=bthet(k,itype2,ichir21,ichir22)
3240 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
3242 c write (iout,*) "thet_pred_mean",thet_pred_mean
3243 dthett=thet_pred_mean*ssd
3244 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
3245 c write (iout,*) "thet_pred_mean",thet_pred_mean
3246 C Derivatives of the "mean" values in gamma1 and gamma2.
3247 dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
3248 &+athet(2,it,ichir1,ichir2)*y(1))*ss
3249 dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
3250 & +bthet(2,it,ichir1,ichir2)*z(1))*ss
3252 dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
3253 &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
3254 dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
3255 & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
3257 if (theta(i).gt.pi-delta) then
3258 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
3260 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
3261 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3262 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
3264 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
3266 else if (theta(i).lt.delta) then
3267 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
3268 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3269 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
3271 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
3272 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
3275 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
3278 etheta=etheta+ethetai
3279 c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
3280 c & rad2deg*phii,rad2deg*phii1,ethetai
3281 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
3282 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
3283 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
3286 C Ufff.... We've done all this!!!
3289 C---------------------------------------------------------------------------
3290 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
3292 implicit real*8 (a-h,o-z)
3293 include 'DIMENSIONS'
3294 include 'COMMON.LOCAL'
3295 include 'COMMON.IOUNITS'
3296 common /calcthet/ term1,term2,termm,diffak,ratak,
3297 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3298 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3299 C Calculate the contributions to both Gaussian lobes.
3300 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
3301 C The "polynomial part" of the "standard deviation" of this part of
3305 sig=sig*thet_pred_mean+polthet(j,it)
3307 C Derivative of the "interior part" of the "standard deviation of the"
3308 C gamma-dependent Gaussian lobe in t_c.
3309 sigtc=3*polthet(3,it)
3311 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
3314 C Set the parameters of both Gaussian lobes of the distribution.
3315 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
3316 fac=sig*sig+sigc0(it)
3319 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
3320 sigsqtc=-4.0D0*sigcsq*sigtc
3321 c print *,i,sig,sigtc,sigsqtc
3322 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
3323 sigtc=-sigtc/(fac*fac)
3324 C Following variable is sigma(t_c)**(-2)
3325 sigcsq=sigcsq*sigcsq
3327 sig0inv=1.0D0/sig0i**2
3328 delthec=thetai-thet_pred_mean
3329 delthe0=thetai-theta0i
3330 term1=-0.5D0*sigcsq*delthec*delthec
3331 term2=-0.5D0*sig0inv*delthe0*delthe0
3332 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
3333 C NaNs in taking the logarithm. We extract the largest exponent which is added
3334 C to the energy (this being the log of the distribution) at the end of energy
3335 C term evaluation for this virtual-bond angle.
3336 if (term1.gt.term2) then
3338 term2=dexp(term2-termm)
3342 term1=dexp(term1-termm)
3345 C The ratio between the gamma-independent and gamma-dependent lobes of
3346 C the distribution is a Gaussian function of thet_pred_mean too.
3347 diffak=gthet(2,it)-thet_pred_mean
3348 ratak=diffak/gthet(3,it)**2
3349 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
3350 C Let's differentiate it in thet_pred_mean NOW.
3352 C Now put together the distribution terms to make complete distribution.
3353 termexp=term1+ak*term2
3354 termpre=sigc+ak*sig0i
3355 C Contribution of the bending energy from this theta is just the -log of
3356 C the sum of the contributions from the two lobes and the pre-exponential
3357 C factor. Simple enough, isn't it?
3358 ethetai=(-dlog(termexp)-termm+dlog(termpre))
3359 C NOW the derivatives!!!
3360 C 6/6/97 Take into account the deformation.
3361 E_theta=(delthec*sigcsq*term1
3362 & +ak*delthe0*sig0inv*term2)/termexp
3363 E_tc=((sigtc+aktc*sig0i)/termpre
3364 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
3365 & aktc*term2)/termexp)
3368 c-----------------------------------------------------------------------------
3369 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
3370 implicit real*8 (a-h,o-z)
3371 include 'DIMENSIONS'
3372 include 'COMMON.LOCAL'
3373 include 'COMMON.IOUNITS'
3374 common /calcthet/ term1,term2,termm,diffak,ratak,
3375 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3376 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3377 delthec=thetai-thet_pred_mean
3378 delthe0=thetai-theta0i
3379 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
3380 t3 = thetai-thet_pred_mean
3384 t14 = t12+t6*sigsqtc
3386 t21 = thetai-theta0i
3392 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
3393 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
3394 & *(-t12*t9-ak*sig0inv*t27)
3398 C--------------------------------------------------------------------------
3399 subroutine ebend(etheta)
3401 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3402 C angles gamma and its derivatives in consecutive thetas and gammas.
3403 C ab initio-derived potentials from
3404 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
3406 implicit real*8 (a-h,o-z)
3407 include 'DIMENSIONS'
3408 include 'DIMENSIONS.ZSCOPT'
3409 include 'COMMON.LOCAL'
3410 include 'COMMON.GEO'
3411 include 'COMMON.INTERACT'
3412 include 'COMMON.DERIV'
3413 include 'COMMON.VAR'
3414 include 'COMMON.CHAIN'
3415 include 'COMMON.IOUNITS'
3416 include 'COMMON.NAMES'
3417 include 'COMMON.FFIELD'
3418 include 'COMMON.CONTROL'
3419 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
3420 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
3421 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
3422 & sinph1ph2(maxdouble,maxdouble)
3423 logical lprn /.false./, lprn1 /.false./
3425 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
3426 do i=ithet_start,ithet_end
3427 if (itype(i-1).eq.ntyp1) cycle
3431 theti2=0.5d0*theta(i)
3432 ityp2=ithetyp(iabs(itype(i-1)))
3434 coskt(k)=dcos(k*theti2)
3435 sinkt(k)=dsin(k*theti2)
3437 if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
3440 if (phii.ne.phii) phii=150.0
3444 ityp1=ithetyp(iabs(itype(i-2)))
3446 cosph1(k)=dcos(k*phii)
3447 sinph1(k)=dsin(k*phii)
3457 if (i.lt.nres .and. itype(i).ne.ntyp1) then
3460 if (phii1.ne.phii1) phii1=150.0
3465 ityp3=ithetyp(iabs(itype(i)))
3467 cosph2(k)=dcos(k*phii1)
3468 sinph2(k)=dsin(k*phii1)
3478 c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
3479 c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
3481 ethetai=aa0thet(ityp1,ityp2,ityp3)
3484 ccl=cosph1(l)*cosph2(k-l)
3485 ssl=sinph1(l)*sinph2(k-l)
3486 scl=sinph1(l)*cosph2(k-l)
3487 csl=cosph1(l)*sinph2(k-l)
3488 cosph1ph2(l,k)=ccl-ssl
3489 cosph1ph2(k,l)=ccl+ssl
3490 sinph1ph2(l,k)=scl+csl
3491 sinph1ph2(k,l)=scl-csl
3495 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
3496 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
3497 write (iout,*) "coskt and sinkt"
3499 write (iout,*) k,coskt(k),sinkt(k)
3503 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
3504 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
3507 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
3508 & " ethetai",ethetai
3511 write (iout,*) "cosph and sinph"
3513 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
3515 write (iout,*) "cosph1ph2 and sinph2ph2"
3518 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
3519 & sinph1ph2(l,k),sinph1ph2(k,l)
3522 write(iout,*) "ethetai",ethetai
3526 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
3527 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
3528 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
3529 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
3530 ethetai=ethetai+sinkt(m)*aux
3531 dethetai=dethetai+0.5d0*m*aux*coskt(m)
3532 dephii=dephii+k*sinkt(m)*(
3533 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
3534 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
3535 dephii1=dephii1+k*sinkt(m)*(
3536 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
3537 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
3539 & write (iout,*) "m",m," k",k," bbthet",
3540 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
3541 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
3542 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
3543 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3547 & write(iout,*) "ethetai",ethetai
3551 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3552 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
3553 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3554 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
3555 ethetai=ethetai+sinkt(m)*aux
3556 dethetai=dethetai+0.5d0*m*coskt(m)*aux
3557 dephii=dephii+l*sinkt(m)*(
3558 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
3559 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3560 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3561 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3562 dephii1=dephii1+(k-l)*sinkt(m)*(
3563 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3564 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3565 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
3566 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3568 write (iout,*) "m",m," k",k," l",l," ffthet",
3569 & ffthet(l,k,m,ityp1,ityp2,ityp3),
3570 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
3571 & ggthet(l,k,m,ityp1,ityp2,ityp3),
3572 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3573 write (iout,*) cosph1ph2(l,k)*sinkt(m),
3574 & cosph1ph2(k,l)*sinkt(m),
3575 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
3581 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
3582 & i,theta(i)*rad2deg,phii*rad2deg,
3583 & phii1*rad2deg,ethetai
3584 etheta=etheta+ethetai
3585 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3586 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3587 gloc(nphi+i-2,icg)=wang*dethetai
3593 c-----------------------------------------------------------------------------
3594 subroutine esc(escloc)
3595 C Calculate the local energy of a side chain and its derivatives in the
3596 C corresponding virtual-bond valence angles THETA and the spherical angles
3598 implicit real*8 (a-h,o-z)
3599 include 'DIMENSIONS'
3600 include 'DIMENSIONS.ZSCOPT'
3601 include 'COMMON.GEO'
3602 include 'COMMON.LOCAL'
3603 include 'COMMON.VAR'
3604 include 'COMMON.INTERACT'
3605 include 'COMMON.DERIV'
3606 include 'COMMON.CHAIN'
3607 include 'COMMON.IOUNITS'
3608 include 'COMMON.NAMES'
3609 include 'COMMON.FFIELD'
3610 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3611 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
3612 common /sccalc/ time11,time12,time112,theti,it,nlobit
3615 c write (iout,'(a)') 'ESC'
3616 do i=loc_start,loc_end
3618 if (it.eq.ntyp1) cycle
3619 if (it.eq.10) goto 1
3620 nlobit=nlob(iabs(it))
3621 c print *,'i=',i,' it=',it,' nlobit=',nlobit
3622 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3623 theti=theta(i+1)-pipol
3627 c write (iout,*) "i",i," x",x(1),x(2),x(3)
3629 if (x(2).gt.pi-delta) then
3633 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3635 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3636 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3638 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3639 & ddersc0(1),dersc(1))
3640 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3641 & ddersc0(3),dersc(3))
3643 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3645 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3646 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3647 & dersc0(2),esclocbi,dersc02)
3648 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3650 call splinthet(x(2),0.5d0*delta,ss,ssd)
3655 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3657 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3658 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3660 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3662 c write (iout,*) escloci
3663 else if (x(2).lt.delta) then
3667 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3669 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3670 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3672 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3673 & ddersc0(1),dersc(1))
3674 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3675 & ddersc0(3),dersc(3))
3677 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3679 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3680 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3681 & dersc0(2),esclocbi,dersc02)
3682 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3687 call splinthet(x(2),0.5d0*delta,ss,ssd)
3689 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3691 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3692 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3694 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3695 c write (iout,*) escloci
3697 call enesc(x,escloci,dersc,ddummy,.false.)
3700 escloc=escloc+escloci
3701 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3703 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3705 gloc(ialph(i,1),icg)=wscloc*dersc(2)
3706 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3711 C---------------------------------------------------------------------------
3712 subroutine enesc(x,escloci,dersc,ddersc,mixed)
3713 implicit real*8 (a-h,o-z)
3714 include 'DIMENSIONS'
3715 include 'COMMON.GEO'
3716 include 'COMMON.LOCAL'
3717 include 'COMMON.IOUNITS'
3718 common /sccalc/ time11,time12,time112,theti,it,nlobit
3719 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3720 double precision contr(maxlob,-1:1)
3722 c write (iout,*) 'it=',it,' nlobit=',nlobit
3726 if (mixed) ddersc(j)=0.0d0
3730 C Because of periodicity of the dependence of the SC energy in omega we have
3731 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3732 C To avoid underflows, first compute & store the exponents.
3740 z(k)=x(k)-censc(k,j,it)
3745 Axk=Axk+gaussc(l,k,j,it)*z(l)
3751 expfac=expfac+Ax(k,j,iii)*z(k)
3759 C As in the case of ebend, we want to avoid underflows in exponentiation and
3760 C subsequent NaNs and INFs in energy calculation.
3761 C Find the largest exponent
3765 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3769 cd print *,'it=',it,' emin=',emin
3771 C Compute the contribution to SC energy and derivatives
3775 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
3776 cd print *,'j=',j,' expfac=',expfac
3777 escloc_i=escloc_i+expfac
3779 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3783 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3784 & +gaussc(k,2,j,it))*expfac
3791 dersc(1)=dersc(1)/cos(theti)**2
3792 ddersc(1)=ddersc(1)/cos(theti)**2
3795 escloci=-(dlog(escloc_i)-emin)
3797 dersc(j)=dersc(j)/escloc_i
3801 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3806 C------------------------------------------------------------------------------
3807 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3808 implicit real*8 (a-h,o-z)
3809 include 'DIMENSIONS'
3810 include 'COMMON.GEO'
3811 include 'COMMON.LOCAL'
3812 include 'COMMON.IOUNITS'
3813 common /sccalc/ time11,time12,time112,theti,it,nlobit
3814 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3815 double precision contr(maxlob)
3826 z(k)=x(k)-censc(k,j,it)
3832 Axk=Axk+gaussc(l,k,j,it)*z(l)
3838 expfac=expfac+Ax(k,j)*z(k)
3843 C As in the case of ebend, we want to avoid underflows in exponentiation and
3844 C subsequent NaNs and INFs in energy calculation.
3845 C Find the largest exponent
3848 if (emin.gt.contr(j)) emin=contr(j)
3852 C Compute the contribution to SC energy and derivatives
3856 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
3857 escloc_i=escloc_i+expfac
3859 dersc(k)=dersc(k)+Ax(k,j)*expfac
3861 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3862 & +gaussc(1,2,j,it))*expfac
3866 dersc(1)=dersc(1)/cos(theti)**2
3867 dersc12=dersc12/cos(theti)**2
3868 escloci=-(dlog(escloc_i)-emin)
3870 dersc(j)=dersc(j)/escloc_i
3872 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3876 c----------------------------------------------------------------------------------
3877 subroutine esc(escloc)
3878 C Calculate the local energy of a side chain and its derivatives in the
3879 C corresponding virtual-bond valence angles THETA and the spherical angles
3880 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3881 C added by Urszula Kozlowska. 07/11/2007
3883 implicit real*8 (a-h,o-z)
3884 include 'DIMENSIONS'
3885 include 'DIMENSIONS.ZSCOPT'
3886 include 'COMMON.GEO'
3887 include 'COMMON.LOCAL'
3888 include 'COMMON.VAR'
3889 include 'COMMON.SCROT'
3890 include 'COMMON.INTERACT'
3891 include 'COMMON.DERIV'
3892 include 'COMMON.CHAIN'
3893 include 'COMMON.IOUNITS'
3894 include 'COMMON.NAMES'
3895 include 'COMMON.FFIELD'
3896 include 'COMMON.CONTROL'
3897 include 'COMMON.VECTORS'
3898 double precision x_prime(3),y_prime(3),z_prime(3)
3899 & , sumene,dsc_i,dp2_i,x(65),
3900 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3901 & de_dxx,de_dyy,de_dzz,de_dt
3902 double precision s1_t,s1_6_t,s2_t,s2_6_t
3904 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3905 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3906 & dt_dCi(3),dt_dCi1(3)
3907 common /sccalc/ time11,time12,time112,theti,it,nlobit
3910 do i=loc_start,loc_end
3911 if (itype(i).eq.ntyp1) cycle
3912 costtab(i+1) =dcos(theta(i+1))
3913 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3914 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3915 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3916 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3917 cosfac=dsqrt(cosfac2)
3918 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3919 sinfac=dsqrt(sinfac2)
3921 if (it.eq.10) goto 1
3923 C Compute the axes of tghe local cartesian coordinates system; store in
3924 c x_prime, y_prime and z_prime
3931 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3932 C & dc_norm(3,i+nres)
3934 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3935 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3938 z_prime(j) = -uz(j,i-1)
3941 c write (2,*) "x_prime",(x_prime(j),j=1,3)
3942 c write (2,*) "y_prime",(y_prime(j),j=1,3)
3943 c write (2,*) "z_prime",(z_prime(j),j=1,3)
3944 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3945 c & " xy",scalar(x_prime(1),y_prime(1)),
3946 c & " xz",scalar(x_prime(1),z_prime(1)),
3947 c & " yy",scalar(y_prime(1),y_prime(1)),
3948 c & " yz",scalar(y_prime(1),z_prime(1)),
3949 c & " zz",scalar(z_prime(1),z_prime(1))
3951 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3952 C to local coordinate system. Store in xx, yy, zz.
3958 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3959 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3960 zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
3967 C Compute the energy of the ith side cbain
3969 c write (2,*) "xx",xx," yy",yy," zz",zz
3972 x(j) = sc_parmin(j,it)
3975 Cc diagnostics - remove later
3977 yy1 = dsin(alph(2))*dcos(omeg(2))
3978 zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
3979 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3980 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3982 C," --- ", xx_w,yy_w,zz_w
3985 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
3986 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
3988 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
3989 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
3991 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
3992 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
3993 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
3994 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
3995 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
3997 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
3998 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
3999 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
4000 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
4001 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
4003 dsc_i = 0.743d0+x(61)
4005 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4006 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
4007 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4008 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
4009 s1=(1+x(63))/(0.1d0 + dscp1)
4010 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
4011 s2=(1+x(65))/(0.1d0 + dscp2)
4012 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
4013 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
4014 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
4015 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
4017 c & dscp1,dscp2,sumene
4018 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4019 escloc = escloc + sumene
4020 c write (2,*) "escloc",escloc
4021 if (.not. calc_grad) goto 1
4024 C This section to check the numerical derivatives of the energy of ith side
4025 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
4026 C #define DEBUG in the code to turn it on.
4028 write (2,*) "sumene =",sumene
4032 write (2,*) xx,yy,zz
4033 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4034 de_dxx_num=(sumenep-sumene)/aincr
4036 write (2,*) "xx+ sumene from enesc=",sumenep
4039 write (2,*) xx,yy,zz
4040 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4041 de_dyy_num=(sumenep-sumene)/aincr
4043 write (2,*) "yy+ sumene from enesc=",sumenep
4046 write (2,*) xx,yy,zz
4047 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4048 de_dzz_num=(sumenep-sumene)/aincr
4050 write (2,*) "zz+ sumene from enesc=",sumenep
4051 costsave=cost2tab(i+1)
4052 sintsave=sint2tab(i+1)
4053 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
4054 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
4055 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4056 de_dt_num=(sumenep-sumene)/aincr
4057 write (2,*) " t+ sumene from enesc=",sumenep
4058 cost2tab(i+1)=costsave
4059 sint2tab(i+1)=sintsave
4060 C End of diagnostics section.
4063 C Compute the gradient of esc
4065 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
4066 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
4067 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
4068 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
4069 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
4070 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
4071 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
4072 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
4073 pom1=(sumene3*sint2tab(i+1)+sumene1)
4074 & *(pom_s1/dscp1+pom_s16*dscp1**4)
4075 pom2=(sumene4*cost2tab(i+1)+sumene2)
4076 & *(pom_s2/dscp2+pom_s26*dscp2**4)
4077 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4078 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4079 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4081 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4082 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4083 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4085 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4086 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4087 & +(pom1+pom2)*pom_dx
4089 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4092 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4093 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4094 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4096 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4097 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4098 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4099 & +x(59)*zz**2 +x(60)*xx*zz
4100 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4101 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4102 & +(pom1-pom2)*pom_dy
4104 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4107 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4108 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4109 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4110 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
4111 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
4112 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4113 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4114 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
4116 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4119 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4120 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4121 & +pom1*pom_dt1+pom2*pom_dt2
4123 write(2,*), "de_dt = ", de_dt,de_dt_num
4127 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4128 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4129 cosfac2xx=cosfac2*xx
4130 sinfac2yy=sinfac2*yy
4132 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4134 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4136 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4137 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4138 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4139 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4140 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4141 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4142 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4143 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4144 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4145 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4149 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
4150 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
4153 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4154 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4155 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4157 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4158 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4162 dXX_Ctab(k,i)=dXX_Ci(k)
4163 dXX_C1tab(k,i)=dXX_Ci1(k)
4164 dYY_Ctab(k,i)=dYY_Ci(k)
4165 dYY_C1tab(k,i)=dYY_Ci1(k)
4166 dZZ_Ctab(k,i)=dZZ_Ci(k)
4167 dZZ_C1tab(k,i)=dZZ_Ci1(k)
4168 dXX_XYZtab(k,i)=dXX_XYZ(k)
4169 dYY_XYZtab(k,i)=dYY_XYZ(k)
4170 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4174 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4175 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4176 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4177 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
4178 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4180 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4181 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4182 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4183 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4184 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4185 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4186 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
4187 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4189 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4190 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4192 C to check gradient call subroutine check_grad
4199 c------------------------------------------------------------------------------
4200 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4202 C This procedure calculates two-body contact function g(rij) and its derivative:
4205 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
4208 C where x=(rij-r0ij)/delta
4210 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4213 double precision rij,r0ij,eps0ij,fcont,fprimcont
4214 double precision x,x2,x4,delta
4218 if (x.lt.-1.0D0) then
4221 else if (x.le.1.0D0) then
4224 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4225 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4232 c------------------------------------------------------------------------------
4233 subroutine splinthet(theti,delta,ss,ssder)
4234 implicit real*8 (a-h,o-z)
4235 include 'DIMENSIONS'
4236 include 'DIMENSIONS.ZSCOPT'
4237 include 'COMMON.VAR'
4238 include 'COMMON.GEO'
4241 if (theti.gt.pipol) then
4242 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4244 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4249 c------------------------------------------------------------------------------
4250 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4252 double precision x,x0,delta,f0,f1,fprim0,f,fprim
4253 double precision ksi,ksi2,ksi3,a1,a2,a3
4254 a1=fprim0*delta/(f1-f0)
4260 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4261 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4264 c------------------------------------------------------------------------------
4265 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4267 double precision x,x0,delta,f0x,f1x,fprim0x,fx
4268 double precision ksi,ksi2,ksi3,a1,a2,a3
4273 a2=3*(f1x-f0x)-2*fprim0x*delta
4274 a3=fprim0x*delta-2*(f1x-f0x)
4275 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4278 C-----------------------------------------------------------------------------
4280 C-----------------------------------------------------------------------------
4281 subroutine etor(etors,edihcnstr,fact)
4282 implicit real*8 (a-h,o-z)
4283 include 'DIMENSIONS'
4284 include 'DIMENSIONS.ZSCOPT'
4285 include 'COMMON.VAR'
4286 include 'COMMON.GEO'
4287 include 'COMMON.LOCAL'
4288 include 'COMMON.TORSION'
4289 include 'COMMON.INTERACT'
4290 include 'COMMON.DERIV'
4291 include 'COMMON.CHAIN'
4292 include 'COMMON.NAMES'
4293 include 'COMMON.IOUNITS'
4294 include 'COMMON.FFIELD'
4295 include 'COMMON.TORCNSTR'
4297 C Set lprn=.true. for debugging
4301 do i=iphi_start,iphi_end
4302 if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
4303 & .or. itype(i).eq.ntyp1) cycle
4304 itori=itortyp(itype(i-2))
4305 itori1=itortyp(itype(i-1))
4308 C Proline-Proline pair is a special case...
4309 if (itori.eq.3 .and. itori1.eq.3) then
4310 if (phii.gt.-dwapi3) then
4312 fac=1.0D0/(1.0D0-cosphi)
4313 etorsi=v1(1,3,3)*fac
4314 etorsi=etorsi+etorsi
4315 etors=etors+etorsi-v1(1,3,3)
4316 gloci=gloci-3*fac*etorsi*dsin(3*phii)
4319 v1ij=v1(j+1,itori,itori1)
4320 v2ij=v2(j+1,itori,itori1)
4323 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4324 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4328 v1ij=v1(j,itori,itori1)
4329 v2ij=v2(j,itori,itori1)
4332 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4333 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4337 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4338 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4339 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4340 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4341 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4343 ! 6/20/98 - dihedral angle constraints
4346 itori=idih_constr(i)
4349 if (difi.gt.drange(i)) then
4351 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4352 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4353 else if (difi.lt.-drange(i)) then
4355 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4356 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4358 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4359 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4361 ! write (iout,*) 'edihcnstr',edihcnstr
4364 c------------------------------------------------------------------------------
4366 subroutine etor(etors,edihcnstr,fact)
4367 implicit real*8 (a-h,o-z)
4368 include 'DIMENSIONS'
4369 include 'DIMENSIONS.ZSCOPT'
4370 include 'COMMON.VAR'
4371 include 'COMMON.GEO'
4372 include 'COMMON.LOCAL'
4373 include 'COMMON.TORSION'
4374 include 'COMMON.INTERACT'
4375 include 'COMMON.DERIV'
4376 include 'COMMON.CHAIN'
4377 include 'COMMON.NAMES'
4378 include 'COMMON.IOUNITS'
4379 include 'COMMON.FFIELD'
4380 include 'COMMON.TORCNSTR'
4382 C Set lprn=.true. for debugging
4386 do i=iphi_start,iphi_end
4387 if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
4388 & .or. itype(i).eq.ntyp1) cycle
4389 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4390 if (iabs(itype(i)).eq.20) then
4395 itori=itortyp(itype(i-2))
4396 itori1=itortyp(itype(i-1))
4399 C Regular cosine and sine terms
4400 do j=1,nterm(itori,itori1,iblock)
4401 v1ij=v1(j,itori,itori1,iblock)
4402 v2ij=v2(j,itori,itori1,iblock)
4405 etors=etors+v1ij*cosphi+v2ij*sinphi
4406 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4410 C E = SUM ----------------------------------- - v1
4411 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4413 cosphi=dcos(0.5d0*phii)
4414 sinphi=dsin(0.5d0*phii)
4415 do j=1,nlor(itori,itori1,iblock)
4416 vl1ij=vlor1(j,itori,itori1)
4417 vl2ij=vlor2(j,itori,itori1)
4418 vl3ij=vlor3(j,itori,itori1)
4419 pom=vl2ij*cosphi+vl3ij*sinphi
4420 pom1=1.0d0/(pom*pom+1.0d0)
4421 etors=etors+vl1ij*pom1
4422 c if (energy_dec) etors_ii=etors_ii+
4425 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4427 C Subtract the constant term
4428 etors=etors-v0(itori,itori1,iblock)
4430 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4431 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4432 & (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
4433 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4434 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4437 ! 6/20/98 - dihedral angle constraints
4440 itori=idih_constr(i)
4442 difi=pinorm(phii-phi0(i))
4444 if (difi.gt.drange(i)) then
4446 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4447 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4448 edihi=0.25d0*ftors*difi**4
4449 else if (difi.lt.-drange(i)) then
4451 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4452 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4453 edihi=0.25d0*ftors*difi**4
4457 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4459 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4460 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4462 ! write (iout,*) 'edihcnstr',edihcnstr
4465 c----------------------------------------------------------------------------
4466 subroutine etor_d(etors_d,fact2)
4467 C 6/23/01 Compute double torsional energy
4468 implicit real*8 (a-h,o-z)
4469 include 'DIMENSIONS'
4470 include 'DIMENSIONS.ZSCOPT'
4471 include 'COMMON.VAR'
4472 include 'COMMON.GEO'
4473 include 'COMMON.LOCAL'
4474 include 'COMMON.TORSION'
4475 include 'COMMON.INTERACT'
4476 include 'COMMON.DERIV'
4477 include 'COMMON.CHAIN'
4478 include 'COMMON.NAMES'
4479 include 'COMMON.IOUNITS'
4480 include 'COMMON.FFIELD'
4481 include 'COMMON.TORCNSTR'
4483 C Set lprn=.true. for debugging
4487 do i=iphi_start,iphi_end-1
4488 if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
4489 & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
4490 if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4492 itori=itortyp(itype(i-2))
4493 itori1=itortyp(itype(i-1))
4494 itori2=itortyp(itype(i))
4500 if (iabs(itype(i+1)).eq.20) iblock=2
4501 C Regular cosine and sine terms
4502 do j=1,ntermd_1(itori,itori1,itori2,iblock)
4503 v1cij=v1c(1,j,itori,itori1,itori2,iblock)
4504 v1sij=v1s(1,j,itori,itori1,itori2,iblock)
4505 v2cij=v1c(2,j,itori,itori1,itori2,iblock)
4506 v2sij=v1s(2,j,itori,itori1,itori2,iblock)
4507 cosphi1=dcos(j*phii)
4508 sinphi1=dsin(j*phii)
4509 cosphi2=dcos(j*phii1)
4510 sinphi2=dsin(j*phii1)
4511 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4512 & v2cij*cosphi2+v2sij*sinphi2
4513 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4514 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4516 do k=2,ntermd_2(itori,itori1,itori2,iblock)
4518 v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
4519 v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
4520 v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
4521 v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
4522 cosphi1p2=dcos(l*phii+(k-l)*phii1)
4523 cosphi1m2=dcos(l*phii-(k-l)*phii1)
4524 sinphi1p2=dsin(l*phii+(k-l)*phii1)
4525 sinphi1m2=dsin(l*phii-(k-l)*phii1)
4526 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4527 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
4528 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4529 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4530 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4531 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4534 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4535 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4541 c------------------------------------------------------------------------------
4542 subroutine eback_sc_corr(esccor)
4543 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4544 c conformational states; temporarily implemented as differences
4545 c between UNRES torsional potentials (dependent on three types of
4546 c residues) and the torsional potentials dependent on all 20 types
4547 c of residues computed from AM1 energy surfaces of terminally-blocked
4548 c amino-acid residues.
4549 implicit real*8 (a-h,o-z)
4550 include 'DIMENSIONS'
4551 include 'DIMENSIONS.ZSCOPT'
4552 include 'COMMON.VAR'
4553 include 'COMMON.GEO'
4554 include 'COMMON.LOCAL'
4555 include 'COMMON.TORSION'
4556 include 'COMMON.SCCOR'
4557 include 'COMMON.INTERACT'
4558 include 'COMMON.DERIV'
4559 include 'COMMON.CHAIN'
4560 include 'COMMON.NAMES'
4561 include 'COMMON.IOUNITS'
4562 include 'COMMON.FFIELD'
4563 include 'COMMON.CONTROL'
4565 C Set lprn=.true. for debugging
4568 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
4570 do i=itau_start,itau_end
4572 isccori=isccortyp(itype(i-2))
4573 isccori1=isccortyp(itype(i-1))
4575 do intertyp=1,3 !intertyp
4576 cc Added 09 May 2012 (Adasko)
4577 cc Intertyp means interaction type of backbone mainchain correlation:
4578 c 1 = SC...Ca...Ca...Ca
4579 c 2 = Ca...Ca...Ca...SC
4580 c 3 = SC...Ca...Ca...SCi
4582 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
4583 & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
4584 & (itype(i-1).eq.ntyp1)))
4585 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
4586 & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
4587 & .or.(itype(i).eq.ntyp1)))
4588 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
4589 & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
4590 & (itype(i-3).eq.ntyp1)))) cycle
4591 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
4592 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
4594 do j=1,nterm_sccor(isccori,isccori1)
4595 v1ij=v1sccor(j,intertyp,isccori,isccori1)
4596 v2ij=v2sccor(j,intertyp,isccori,isccori1)
4597 cosphi=dcos(j*tauangle(intertyp,i))
4598 sinphi=dsin(j*tauangle(intertyp,i))
4599 esccor=esccor+v1ij*cosphi+v2ij*sinphi
4600 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4602 c write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
4603 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
4605 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4606 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4607 & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
4608 gsccor_loc(i-3)=gloci
4613 c------------------------------------------------------------------------------
4614 subroutine multibody(ecorr)
4615 C This subroutine calculates multi-body contributions to energy following
4616 C the idea of Skolnick et al. If side chains I and J make a contact and
4617 C at the same time side chains I+1 and J+1 make a contact, an extra
4618 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4619 implicit real*8 (a-h,o-z)
4620 include 'DIMENSIONS'
4621 include 'COMMON.IOUNITS'
4622 include 'COMMON.DERIV'
4623 include 'COMMON.INTERACT'
4624 include 'COMMON.CONTACTS'
4625 double precision gx(3),gx1(3)
4628 C Set lprn=.true. for debugging
4632 write (iout,'(a)') 'Contact function values:'
4634 write (iout,'(i2,20(1x,i2,f10.5))')
4635 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4650 num_conti=num_cont(i)
4651 num_conti1=num_cont(i1)
4656 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4657 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4658 cd & ' ishift=',ishift
4659 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4660 C The system gains extra energy.
4661 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4662 endif ! j1==j+-ishift
4671 c------------------------------------------------------------------------------
4672 double precision function esccorr(i,j,k,l,jj,kk)
4673 implicit real*8 (a-h,o-z)
4674 include 'DIMENSIONS'
4675 include 'COMMON.IOUNITS'
4676 include 'COMMON.DERIV'
4677 include 'COMMON.INTERACT'
4678 include 'COMMON.CONTACTS'
4679 double precision gx(3),gx1(3)
4684 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4685 C Calculate the multi-body contribution to energy.
4686 C Calculate multi-body contributions to the gradient.
4687 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4688 cd & k,l,(gacont(m,kk,k),m=1,3)
4690 gx(m) =ekl*gacont(m,jj,i)
4691 gx1(m)=eij*gacont(m,kk,k)
4692 gradxorr(m,i)=gradxorr(m,i)-gx(m)
4693 gradxorr(m,j)=gradxorr(m,j)+gx(m)
4694 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4695 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4699 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4704 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4710 c------------------------------------------------------------------------------
4712 subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4713 implicit real*8 (a-h,o-z)
4714 include 'DIMENSIONS'
4715 integer dimen1,dimen2,atom,indx
4716 double precision buffer(dimen1,dimen2)
4717 double precision zapas
4718 common /contacts_hb/ zapas(3,20,maxres,7),
4719 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4720 & num_cont_hb(maxres),jcont_hb(20,maxres)
4721 num_kont=num_cont_hb(atom)
4725 buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4728 buffer(i,indx+22)=facont_hb(i,atom)
4729 buffer(i,indx+23)=ees0p(i,atom)
4730 buffer(i,indx+24)=ees0m(i,atom)
4731 buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4733 buffer(1,indx+26)=dfloat(num_kont)
4736 c------------------------------------------------------------------------------
4737 subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4738 implicit real*8 (a-h,o-z)
4739 include 'DIMENSIONS'
4740 integer dimen1,dimen2,atom,indx
4741 double precision buffer(dimen1,dimen2)
4742 double precision zapas
4743 common /contacts_hb/ zapas(3,20,maxres,7),
4744 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4745 & num_cont_hb(maxres),jcont_hb(20,maxres)
4746 num_kont=buffer(1,indx+26)
4747 num_kont_old=num_cont_hb(atom)
4748 num_cont_hb(atom)=num_kont+num_kont_old
4753 zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4756 facont_hb(ii,atom)=buffer(i,indx+22)
4757 ees0p(ii,atom)=buffer(i,indx+23)
4758 ees0m(ii,atom)=buffer(i,indx+24)
4759 jcont_hb(ii,atom)=buffer(i,indx+25)
4763 c------------------------------------------------------------------------------
4765 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4766 C This subroutine calculates multi-body contributions to hydrogen-bonding
4767 implicit real*8 (a-h,o-z)
4768 include 'DIMENSIONS'
4769 include 'DIMENSIONS.ZSCOPT'
4770 include 'COMMON.IOUNITS'
4772 include 'COMMON.INFO'
4774 include 'COMMON.FFIELD'
4775 include 'COMMON.DERIV'
4776 include 'COMMON.INTERACT'
4777 include 'COMMON.CONTACTS'
4779 parameter (max_cont=maxconts)
4780 parameter (max_dim=2*(8*3+2))
4781 parameter (msglen1=max_cont*max_dim*4)
4782 parameter (msglen2=2*msglen1)
4783 integer source,CorrelType,CorrelID,Error
4784 double precision buffer(max_cont,max_dim)
4786 double precision gx(3),gx1(3)
4789 C Set lprn=.true. for debugging
4794 if (fgProcs.le.1) goto 30
4796 write (iout,'(a)') 'Contact function values:'
4798 write (iout,'(2i3,50(1x,i2,f5.2))')
4799 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4800 & j=1,num_cont_hb(i))
4803 C Caution! Following code assumes that electrostatic interactions concerning
4804 C a given atom are split among at most two processors!
4814 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4817 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4818 if (MyRank.gt.0) then
4819 C Send correlation contributions to the preceding processor
4821 nn=num_cont_hb(iatel_s)
4822 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4823 cd write (iout,*) 'The BUFFER array:'
4825 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4827 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4829 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4830 C Clear the contacts of the atom passed to the neighboring processor
4831 nn=num_cont_hb(iatel_s+1)
4833 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4835 num_cont_hb(iatel_s)=0
4837 cd write (iout,*) 'Processor ',MyID,MyRank,
4838 cd & ' is sending correlation contribution to processor',MyID-1,
4839 cd & ' msglen=',msglen
4840 cd write (*,*) 'Processor ',MyID,MyRank,
4841 cd & ' is sending correlation contribution to processor',MyID-1,
4842 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4843 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4844 cd write (iout,*) 'Processor ',MyID,
4845 cd & ' has sent correlation contribution to processor',MyID-1,
4846 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4847 cd write (*,*) 'Processor ',MyID,
4848 cd & ' has sent correlation contribution to processor',MyID-1,
4849 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4851 endif ! (MyRank.gt.0)
4855 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4856 if (MyRank.lt.fgProcs-1) then
4857 C Receive correlation contributions from the next processor
4859 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4860 cd write (iout,*) 'Processor',MyID,
4861 cd & ' is receiving correlation contribution from processor',MyID+1,
4862 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4863 cd write (*,*) 'Processor',MyID,
4864 cd & ' is receiving correlation contribution from processor',MyID+1,
4865 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4867 do while (nbytes.le.0)
4868 call mp_probe(MyID+1,CorrelType,nbytes)
4870 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4871 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4872 cd write (iout,*) 'Processor',MyID,
4873 cd & ' has received correlation contribution from processor',MyID+1,
4874 cd & ' msglen=',msglen,' nbytes=',nbytes
4875 cd write (iout,*) 'The received BUFFER array:'
4877 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4879 if (msglen.eq.msglen1) then
4880 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4881 else if (msglen.eq.msglen2) then
4882 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4883 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4886 & 'ERROR!!!! message length changed while processing correlations.'
4888 & 'ERROR!!!! message length changed while processing correlations.'
4889 call mp_stopall(Error)
4890 endif ! msglen.eq.msglen1
4891 endif ! MyRank.lt.fgProcs-1
4898 write (iout,'(a)') 'Contact function values:'
4900 write (iout,'(2i3,50(1x,i2,f5.2))')
4901 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4902 & j=1,num_cont_hb(i))
4906 C Remove the loop below after debugging !!!
4913 C Calculate the local-electrostatic correlation terms
4914 do i=iatel_s,iatel_e+1
4916 num_conti=num_cont_hb(i)
4917 num_conti1=num_cont_hb(i+1)
4922 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4923 c & ' jj=',jj,' kk=',kk
4924 if (j1.eq.j+1 .or. j1.eq.j-1) then
4925 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4926 C The system gains extra energy.
4927 ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4929 else if (j1.eq.j) then
4930 C Contacts I-J and I-(J+1) occur simultaneously.
4931 C The system loses extra energy.
4932 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4937 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4938 c & ' jj=',jj,' kk=',kk
4940 C Contacts I-J and (I+1)-J occur simultaneously.
4941 C The system loses extra energy.
4942 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4949 c------------------------------------------------------------------------------
4950 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4952 C This subroutine calculates multi-body contributions to hydrogen-bonding
4953 implicit real*8 (a-h,o-z)
4954 include 'DIMENSIONS'
4955 include 'DIMENSIONS.ZSCOPT'
4956 include 'COMMON.IOUNITS'
4958 include 'COMMON.INFO'
4960 include 'COMMON.FFIELD'
4961 include 'COMMON.DERIV'
4962 include 'COMMON.INTERACT'
4963 include 'COMMON.CONTACTS'
4965 parameter (max_cont=maxconts)
4966 parameter (max_dim=2*(8*3+2))
4967 parameter (msglen1=max_cont*max_dim*4)
4968 parameter (msglen2=2*msglen1)
4969 integer source,CorrelType,CorrelID,Error
4970 double precision buffer(max_cont,max_dim)
4972 double precision gx(3),gx1(3)
4975 C Set lprn=.true. for debugging
4981 if (fgProcs.le.1) goto 30
4983 write (iout,'(a)') 'Contact function values:'
4985 write (iout,'(2i3,50(1x,i2,f5.2))')
4986 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4987 & j=1,num_cont_hb(i))
4990 C Caution! Following code assumes that electrostatic interactions concerning
4991 C a given atom are split among at most two processors!
5001 cd write (iout,*) 'MyRank',MyRank,' mm',mm
5004 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
5005 if (MyRank.gt.0) then
5006 C Send correlation contributions to the preceding processor
5008 nn=num_cont_hb(iatel_s)
5009 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
5010 cd write (iout,*) 'The BUFFER array:'
5012 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
5014 if (ielstart(iatel_s).gt.iatel_s+ispp) then
5016 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
5017 C Clear the contacts of the atom passed to the neighboring processor
5018 nn=num_cont_hb(iatel_s+1)
5020 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
5022 num_cont_hb(iatel_s)=0
5024 cd write (iout,*) 'Processor ',MyID,MyRank,
5025 cd & ' is sending correlation contribution to processor',MyID-1,
5026 cd & ' msglen=',msglen
5027 cd write (*,*) 'Processor ',MyID,MyRank,
5028 cd & ' is sending correlation contribution to processor',MyID-1,
5029 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5030 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
5031 cd write (iout,*) 'Processor ',MyID,
5032 cd & ' has sent correlation contribution to processor',MyID-1,
5033 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5034 cd write (*,*) 'Processor ',MyID,
5035 cd & ' has sent correlation contribution to processor',MyID-1,
5036 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5038 endif ! (MyRank.gt.0)
5042 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
5043 if (MyRank.lt.fgProcs-1) then
5044 C Receive correlation contributions from the next processor
5046 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
5047 cd write (iout,*) 'Processor',MyID,
5048 cd & ' is receiving correlation contribution from processor',MyID+1,
5049 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5050 cd write (*,*) 'Processor',MyID,
5051 cd & ' is receiving correlation contribution from processor',MyID+1,
5052 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5054 do while (nbytes.le.0)
5055 call mp_probe(MyID+1,CorrelType,nbytes)
5057 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
5058 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
5059 cd write (iout,*) 'Processor',MyID,
5060 cd & ' has received correlation contribution from processor',MyID+1,
5061 cd & ' msglen=',msglen,' nbytes=',nbytes
5062 cd write (iout,*) 'The received BUFFER array:'
5064 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
5066 if (msglen.eq.msglen1) then
5067 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
5068 else if (msglen.eq.msglen2) then
5069 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
5070 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
5073 & 'ERROR!!!! message length changed while processing correlations.'
5075 & 'ERROR!!!! message length changed while processing correlations.'
5076 call mp_stopall(Error)
5077 endif ! msglen.eq.msglen1
5078 endif ! MyRank.lt.fgProcs-1
5085 write (iout,'(a)') 'Contact function values:'
5087 write (iout,'(2i3,50(1x,i2,f5.2))')
5088 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5089 & j=1,num_cont_hb(i))
5095 C Remove the loop below after debugging !!!
5102 C Calculate the dipole-dipole interaction energies
5103 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5104 do i=iatel_s,iatel_e+1
5105 num_conti=num_cont_hb(i)
5112 C Calculate the local-electrostatic correlation terms
5113 do i=iatel_s,iatel_e+1
5115 num_conti=num_cont_hb(i)
5116 num_conti1=num_cont_hb(i+1)
5121 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5122 c & ' jj=',jj,' kk=',kk
5123 if (j1.eq.j+1 .or. j1.eq.j-1) then
5124 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5125 C The system gains extra energy.
5127 sqd1=dsqrt(d_cont(jj,i))
5128 sqd2=dsqrt(d_cont(kk,i1))
5129 sred_geom = sqd1*sqd2
5130 IF (sred_geom.lt.cutoff_corr) THEN
5131 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5133 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5134 c & ' jj=',jj,' kk=',kk
5135 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5136 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5138 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5139 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5142 cd write (iout,*) 'sred_geom=',sred_geom,
5143 cd & ' ekont=',ekont,' fprim=',fprimcont
5144 call calc_eello(i,j,i+1,j1,jj,kk)
5145 if (wcorr4.gt.0.0d0)
5146 & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5147 if (wcorr5.gt.0.0d0)
5148 & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5149 c print *,"wcorr5",ecorr5
5150 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5151 cd write(2,*)'ijkl',i,j,i+1,j1
5152 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5153 & .or. wturn6.eq.0.0d0))then
5154 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5155 ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5156 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5157 cd & 'ecorr6=',ecorr6
5158 cd write (iout,'(4e15.5)') sred_geom,
5159 cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
5160 cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
5161 cd & dabs(eello6(i,j,i+1,j1,jj,kk))
5162 else if (wturn6.gt.0.0d0
5163 & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5164 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5165 eturn6=eturn6+eello_turn6(i,jj,kk)
5166 cd write (2,*) 'multibody_eello:eturn6',eturn6
5170 else if (j1.eq.j) then
5171 C Contacts I-J and I-(J+1) occur simultaneously.
5172 C The system loses extra energy.
5173 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5178 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5179 c & ' jj=',jj,' kk=',kk
5181 C Contacts I-J and (I+1)-J occur simultaneously.
5182 C The system loses extra energy.
5183 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5190 c------------------------------------------------------------------------------
5191 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5192 implicit real*8 (a-h,o-z)
5193 include 'DIMENSIONS'
5194 include 'COMMON.IOUNITS'
5195 include 'COMMON.DERIV'
5196 include 'COMMON.INTERACT'
5197 include 'COMMON.CONTACTS'
5198 double precision gx(3),gx1(3)
5208 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5209 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5210 C Following 4 lines for diagnostics.
5215 c write (iout,*)'Contacts have occurred for peptide groups',i,j,
5217 c write (iout,*)'Contacts have occurred for peptide groups',
5218 c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5219 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5220 C Calculate the multi-body contribution to energy.
5221 ecorr=ecorr+ekont*ees
5223 C Calculate multi-body contributions to the gradient.
5225 ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5226 gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5227 & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5228 & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5229 gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5230 & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5231 & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5232 ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5233 gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5234 & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5235 & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5236 gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5237 & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5238 & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5242 gradcorr(ll,m)=gradcorr(ll,m)+
5243 & ees*ekl*gacont_hbr(ll,jj,i)-
5244 & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5245 & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5250 gradcorr(ll,m)=gradcorr(ll,m)+
5251 & ees*eij*gacont_hbr(ll,kk,k)-
5252 & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5253 & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5260 C---------------------------------------------------------------------------
5261 subroutine dipole(i,j,jj)
5262 implicit real*8 (a-h,o-z)
5263 include 'DIMENSIONS'
5264 include 'DIMENSIONS.ZSCOPT'
5265 include 'COMMON.IOUNITS'
5266 include 'COMMON.CHAIN'
5267 include 'COMMON.FFIELD'
5268 include 'COMMON.DERIV'
5269 include 'COMMON.INTERACT'
5270 include 'COMMON.CONTACTS'
5271 include 'COMMON.TORSION'
5272 include 'COMMON.VAR'
5273 include 'COMMON.GEO'
5274 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5276 iti1 = itortyp(itype(i+1))
5277 if (j.lt.nres-1) then
5278 if (itype(j).le.ntyp) then
5279 itj1 = itortyp(itype(j+1))
5287 dipi(iii,1)=Ub2(iii,i)
5288 dipderi(iii)=Ub2der(iii,i)
5289 dipi(iii,2)=b1(iii,iti1)
5290 dipj(iii,1)=Ub2(iii,j)
5291 dipderj(iii)=Ub2der(iii,j)
5292 dipj(iii,2)=b1(iii,itj1)
5296 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5299 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5302 if (.not.calc_grad) return
5307 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5311 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5316 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5317 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5319 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5321 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5323 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5327 C---------------------------------------------------------------------------
5328 subroutine calc_eello(i,j,k,l,jj,kk)
5330 C This subroutine computes matrices and vectors needed to calculate
5331 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5333 implicit real*8 (a-h,o-z)
5334 include 'DIMENSIONS'
5335 include 'DIMENSIONS.ZSCOPT'
5336 include 'COMMON.IOUNITS'
5337 include 'COMMON.CHAIN'
5338 include 'COMMON.DERIV'
5339 include 'COMMON.INTERACT'
5340 include 'COMMON.CONTACTS'
5341 include 'COMMON.TORSION'
5342 include 'COMMON.VAR'
5343 include 'COMMON.GEO'
5344 include 'COMMON.FFIELD'
5345 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5346 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5349 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5350 cd & ' jj=',jj,' kk=',kk
5351 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5354 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5355 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5358 call transpose2(aa1(1,1),aa1t(1,1))
5359 call transpose2(aa2(1,1),aa2t(1,1))
5362 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5363 & aa1tder(1,1,lll,kkk))
5364 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5365 & aa2tder(1,1,lll,kkk))
5369 C parallel orientation of the two CA-CA-CA frames.
5370 if (i.gt.1 .and. itype(i).le.ntyp) then
5371 iti=itortyp(itype(i))
5375 itk1=itortyp(itype(k+1))
5376 itj=itortyp(itype(j))
5377 if (l.lt.nres-1 .and. itype(l+1).le.ntyp) then
5378 itl1=itortyp(itype(l+1))
5382 C A1 kernel(j+1) A2T
5384 cd write (iout,'(3f10.5,5x,3f10.5)')
5385 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5387 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5388 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5389 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5390 C Following matrices are needed only for 6-th order cumulants
5391 IF (wcorr6.gt.0.0d0) THEN
5392 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5393 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5394 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5395 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5396 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5397 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5398 & ADtEAderx(1,1,1,1,1,1))
5400 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5401 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5402 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5403 & ADtEA1derx(1,1,1,1,1,1))
5405 C End 6-th order cumulants
5408 cd write (2,*) 'In calc_eello6'
5410 cd write (2,*) 'iii=',iii
5412 cd write (2,*) 'kkk=',kkk
5414 cd write (2,'(3(2f10.5),5x)')
5415 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5420 call transpose2(EUgder(1,1,k),auxmat(1,1))
5421 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5422 call transpose2(EUg(1,1,k),auxmat(1,1))
5423 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5424 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5428 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5429 & EAEAderx(1,1,lll,kkk,iii,1))
5433 C A1T kernel(i+1) A2
5434 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5435 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5436 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5437 C Following matrices are needed only for 6-th order cumulants
5438 IF (wcorr6.gt.0.0d0) THEN
5439 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5440 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5441 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5442 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5443 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
5444 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5445 & ADtEAderx(1,1,1,1,1,2))
5446 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5447 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5448 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5449 & ADtEA1derx(1,1,1,1,1,2))
5451 C End 6-th order cumulants
5452 call transpose2(EUgder(1,1,l),auxmat(1,1))
5453 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5454 call transpose2(EUg(1,1,l),auxmat(1,1))
5455 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5456 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5460 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5461 & EAEAderx(1,1,lll,kkk,iii,2))
5466 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5467 C They are needed only when the fifth- or the sixth-order cumulants are
5469 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5470 call transpose2(AEA(1,1,1),auxmat(1,1))
5471 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5472 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5473 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5474 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5475 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5476 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5477 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5478 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5479 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5480 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5481 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5482 call transpose2(AEA(1,1,2),auxmat(1,1))
5483 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5484 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5485 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5486 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5487 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5488 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5489 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5490 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5491 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5492 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5493 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5494 C Calculate the Cartesian derivatives of the vectors.
5498 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5499 call matvec2(auxmat(1,1),b1(1,iti),
5500 & AEAb1derx(1,lll,kkk,iii,1,1))
5501 call matvec2(auxmat(1,1),Ub2(1,i),
5502 & AEAb2derx(1,lll,kkk,iii,1,1))
5503 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5504 & AEAb1derx(1,lll,kkk,iii,2,1))
5505 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5506 & AEAb2derx(1,lll,kkk,iii,2,1))
5507 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5508 call matvec2(auxmat(1,1),b1(1,itj),
5509 & AEAb1derx(1,lll,kkk,iii,1,2))
5510 call matvec2(auxmat(1,1),Ub2(1,j),
5511 & AEAb2derx(1,lll,kkk,iii,1,2))
5512 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5513 & AEAb1derx(1,lll,kkk,iii,2,2))
5514 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5515 & AEAb2derx(1,lll,kkk,iii,2,2))
5522 C Antiparallel orientation of the two CA-CA-CA frames.
5523 if (i.gt.1 .and. itype(i).le.ntyp) then
5524 iti=itortyp(itype(i))
5528 itk1=itortyp(itype(k+1))
5529 itl=itortyp(itype(l))
5530 itj=itortyp(itype(j))
5531 if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
5532 itj1=itortyp(itype(j+1))
5536 C A2 kernel(j-1)T A1T
5537 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5538 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5539 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5540 C Following matrices are needed only for 6-th order cumulants
5541 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5542 & j.eq.i+4 .and. l.eq.i+3)) THEN
5543 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5544 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5545 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5546 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5547 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5548 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5549 & ADtEAderx(1,1,1,1,1,1))
5550 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5551 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5552 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5553 & ADtEA1derx(1,1,1,1,1,1))
5555 C End 6-th order cumulants
5556 call transpose2(EUgder(1,1,k),auxmat(1,1))
5557 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5558 call transpose2(EUg(1,1,k),auxmat(1,1))
5559 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5560 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5564 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5565 & EAEAderx(1,1,lll,kkk,iii,1))
5569 C A2T kernel(i+1)T A1
5570 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5571 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5572 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5573 C Following matrices are needed only for 6-th order cumulants
5574 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5575 & j.eq.i+4 .and. l.eq.i+3)) THEN
5576 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5577 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5578 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5579 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5580 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
5581 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5582 & ADtEAderx(1,1,1,1,1,2))
5583 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5584 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5585 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5586 & ADtEA1derx(1,1,1,1,1,2))
5588 C End 6-th order cumulants
5589 call transpose2(EUgder(1,1,j),auxmat(1,1))
5590 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5591 call transpose2(EUg(1,1,j),auxmat(1,1))
5592 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5593 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5597 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5598 & EAEAderx(1,1,lll,kkk,iii,2))
5603 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5604 C They are needed only when the fifth- or the sixth-order cumulants are
5606 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5607 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5608 call transpose2(AEA(1,1,1),auxmat(1,1))
5609 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5610 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5611 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5612 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5613 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5614 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5615 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5616 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5617 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5618 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5619 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5620 call transpose2(AEA(1,1,2),auxmat(1,1))
5621 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5622 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5623 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5624 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5625 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5626 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5627 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5628 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5629 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5630 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5631 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5632 C Calculate the Cartesian derivatives of the vectors.
5636 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5637 call matvec2(auxmat(1,1),b1(1,iti),
5638 & AEAb1derx(1,lll,kkk,iii,1,1))
5639 call matvec2(auxmat(1,1),Ub2(1,i),
5640 & AEAb2derx(1,lll,kkk,iii,1,1))
5641 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5642 & AEAb1derx(1,lll,kkk,iii,2,1))
5643 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5644 & AEAb2derx(1,lll,kkk,iii,2,1))
5645 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5646 call matvec2(auxmat(1,1),b1(1,itl),
5647 & AEAb1derx(1,lll,kkk,iii,1,2))
5648 call matvec2(auxmat(1,1),Ub2(1,l),
5649 & AEAb2derx(1,lll,kkk,iii,1,2))
5650 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5651 & AEAb1derx(1,lll,kkk,iii,2,2))
5652 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5653 & AEAb2derx(1,lll,kkk,iii,2,2))
5662 C---------------------------------------------------------------------------
5663 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5664 & KK,KKderg,AKA,AKAderg,AKAderx)
5668 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5669 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5670 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5675 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5677 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5680 cd if (lprn) write (2,*) 'In kernel'
5682 cd if (lprn) write (2,*) 'kkk=',kkk
5684 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5685 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5687 cd write (2,*) 'lll=',lll
5688 cd write (2,*) 'iii=1'
5690 cd write (2,'(3(2f10.5),5x)')
5691 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5694 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5695 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5697 cd write (2,*) 'lll=',lll
5698 cd write (2,*) 'iii=2'
5700 cd write (2,'(3(2f10.5),5x)')
5701 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5708 C---------------------------------------------------------------------------
5709 double precision function eello4(i,j,k,l,jj,kk)
5710 implicit real*8 (a-h,o-z)
5711 include 'DIMENSIONS'
5712 include 'DIMENSIONS.ZSCOPT'
5713 include 'COMMON.IOUNITS'
5714 include 'COMMON.CHAIN'
5715 include 'COMMON.DERIV'
5716 include 'COMMON.INTERACT'
5717 include 'COMMON.CONTACTS'
5718 include 'COMMON.TORSION'
5719 include 'COMMON.VAR'
5720 include 'COMMON.GEO'
5721 double precision pizda(2,2),ggg1(3),ggg2(3)
5722 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5726 cd print *,'eello4:',i,j,k,l,jj,kk
5727 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
5728 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
5729 cold eij=facont_hb(jj,i)
5730 cold ekl=facont_hb(kk,k)
5732 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5734 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5735 gcorr_loc(k-1)=gcorr_loc(k-1)
5736 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5738 gcorr_loc(l-1)=gcorr_loc(l-1)
5739 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5741 gcorr_loc(j-1)=gcorr_loc(j-1)
5742 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5747 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5748 & -EAEAderx(2,2,lll,kkk,iii,1)
5749 cd derx(lll,kkk,iii)=0.0d0
5753 cd gcorr_loc(l-1)=0.0d0
5754 cd gcorr_loc(j-1)=0.0d0
5755 cd gcorr_loc(k-1)=0.0d0
5757 cd write (iout,*)'Contacts have occurred for peptide groups',
5758 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
5759 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5760 if (j.lt.nres-1) then
5767 if (l.lt.nres-1) then
5775 cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5776 ggg1(ll)=eel4*g_contij(ll,1)
5777 ggg2(ll)=eel4*g_contij(ll,2)
5778 ghalf=0.5d0*ggg1(ll)
5780 gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5781 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5782 gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5783 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5784 cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5785 ghalf=0.5d0*ggg2(ll)
5787 gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5788 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5789 gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5790 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5795 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5796 gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5801 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5802 gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5808 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5813 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5817 cd write (2,*) iii,gcorr_loc(iii)
5821 cd write (2,*) 'ekont',ekont
5822 cd write (iout,*) 'eello4',ekont*eel4
5825 C---------------------------------------------------------------------------
5826 double precision function eello5(i,j,k,l,jj,kk)
5827 implicit real*8 (a-h,o-z)
5828 include 'DIMENSIONS'
5829 include 'DIMENSIONS.ZSCOPT'
5830 include 'COMMON.IOUNITS'
5831 include 'COMMON.CHAIN'
5832 include 'COMMON.DERIV'
5833 include 'COMMON.INTERACT'
5834 include 'COMMON.CONTACTS'
5835 include 'COMMON.TORSION'
5836 include 'COMMON.VAR'
5837 include 'COMMON.GEO'
5838 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5839 double precision ggg1(3),ggg2(3)
5840 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5845 C /l\ / \ \ / \ / \ / C
5846 C / \ / \ \ / \ / \ / C
5847 C j| o |l1 | o | o| o | | o |o C
5848 C \ |/k\| |/ \| / |/ \| |/ \| C
5849 C \i/ \ / \ / / \ / \ C
5851 C (I) (II) (III) (IV) C
5853 C eello5_1 eello5_2 eello5_3 eello5_4 C
5855 C Antiparallel chains C
5858 C /j\ / \ \ / \ / \ / C
5859 C / \ / \ \ / \ / \ / C
5860 C j1| o |l | o | o| o | | o |o C
5861 C \ |/k\| |/ \| / |/ \| |/ \| C
5862 C \i/ \ / \ / / \ / \ C
5864 C (I) (II) (III) (IV) C
5866 C eello5_1 eello5_2 eello5_3 eello5_4 C
5868 C o denotes a local interaction, vertical lines an electrostatic interaction. C
5870 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5871 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5876 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
5878 itk=itortyp(itype(k))
5879 itl=itortyp(itype(l))
5880 itj=itortyp(itype(j))
5885 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5886 cd & eel5_3_num,eel5_4_num)
5890 derx(lll,kkk,iii)=0.0d0
5894 cd eij=facont_hb(jj,i)
5895 cd ekl=facont_hb(kk,k)
5897 cd write (iout,*)'Contacts have occurred for peptide groups',
5898 cd & i,j,' fcont:',eij,' eij',' and ',k,l
5900 C Contribution from the graph I.
5901 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5902 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5903 call transpose2(EUg(1,1,k),auxmat(1,1))
5904 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5905 vv(1)=pizda(1,1)-pizda(2,2)
5906 vv(2)=pizda(1,2)+pizda(2,1)
5907 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5908 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5910 C Explicit gradient in virtual-dihedral angles.
5911 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5912 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5913 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5914 call transpose2(EUgder(1,1,k),auxmat1(1,1))
5915 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5916 vv(1)=pizda(1,1)-pizda(2,2)
5917 vv(2)=pizda(1,2)+pizda(2,1)
5918 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5919 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5920 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5921 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5922 vv(1)=pizda(1,1)-pizda(2,2)
5923 vv(2)=pizda(1,2)+pizda(2,1)
5925 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5926 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5927 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5929 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5930 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5931 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5933 C Cartesian gradient
5937 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5939 vv(1)=pizda(1,1)-pizda(2,2)
5940 vv(2)=pizda(1,2)+pizda(2,1)
5941 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5942 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5943 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5950 C Contribution from graph II
5951 call transpose2(EE(1,1,itk),auxmat(1,1))
5952 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5953 vv(1)=pizda(1,1)+pizda(2,2)
5954 vv(2)=pizda(2,1)-pizda(1,2)
5955 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5956 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5958 C Explicit gradient in virtual-dihedral angles.
5959 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5960 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5961 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5962 vv(1)=pizda(1,1)+pizda(2,2)
5963 vv(2)=pizda(2,1)-pizda(1,2)
5965 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5966 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5967 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5969 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5970 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5971 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5973 C Cartesian gradient
5977 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5979 vv(1)=pizda(1,1)+pizda(2,2)
5980 vv(2)=pizda(2,1)-pizda(1,2)
5981 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5982 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
5983 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5992 C Parallel orientation
5993 C Contribution from graph III
5994 call transpose2(EUg(1,1,l),auxmat(1,1))
5995 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
5996 vv(1)=pizda(1,1)-pizda(2,2)
5997 vv(2)=pizda(1,2)+pizda(2,1)
5998 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
5999 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6001 C Explicit gradient in virtual-dihedral angles.
6002 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6003 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
6004 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
6005 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6006 vv(1)=pizda(1,1)-pizda(2,2)
6007 vv(2)=pizda(1,2)+pizda(2,1)
6008 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6009 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
6010 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6011 call transpose2(EUgder(1,1,l),auxmat1(1,1))
6012 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6013 vv(1)=pizda(1,1)-pizda(2,2)
6014 vv(2)=pizda(1,2)+pizda(2,1)
6015 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6016 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
6017 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6018 C Cartesian gradient
6022 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6024 vv(1)=pizda(1,1)-pizda(2,2)
6025 vv(2)=pizda(1,2)+pizda(2,1)
6026 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6027 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
6028 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6034 C Contribution from graph IV
6036 call transpose2(EE(1,1,itl),auxmat(1,1))
6037 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6038 vv(1)=pizda(1,1)+pizda(2,2)
6039 vv(2)=pizda(2,1)-pizda(1,2)
6040 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
6041 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6043 C Explicit gradient in virtual-dihedral angles.
6044 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6045 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
6046 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6047 vv(1)=pizda(1,1)+pizda(2,2)
6048 vv(2)=pizda(2,1)-pizda(1,2)
6049 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6050 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
6051 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
6052 C Cartesian gradient
6056 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6058 vv(1)=pizda(1,1)+pizda(2,2)
6059 vv(2)=pizda(2,1)-pizda(1,2)
6060 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6061 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
6062 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6068 C Antiparallel orientation
6069 C Contribution from graph III
6071 call transpose2(EUg(1,1,j),auxmat(1,1))
6072 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6073 vv(1)=pizda(1,1)-pizda(2,2)
6074 vv(2)=pizda(1,2)+pizda(2,1)
6075 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
6076 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6078 C Explicit gradient in virtual-dihedral angles.
6079 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6080 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
6081 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
6082 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6083 vv(1)=pizda(1,1)-pizda(2,2)
6084 vv(2)=pizda(1,2)+pizda(2,1)
6085 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6086 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
6087 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6088 call transpose2(EUgder(1,1,j),auxmat1(1,1))
6089 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6090 vv(1)=pizda(1,1)-pizda(2,2)
6091 vv(2)=pizda(1,2)+pizda(2,1)
6092 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6093 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
6094 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6095 C Cartesian gradient
6099 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6101 vv(1)=pizda(1,1)-pizda(2,2)
6102 vv(2)=pizda(1,2)+pizda(2,1)
6103 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6104 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
6105 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6111 C Contribution from graph IV
6113 call transpose2(EE(1,1,itj),auxmat(1,1))
6114 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6115 vv(1)=pizda(1,1)+pizda(2,2)
6116 vv(2)=pizda(2,1)-pizda(1,2)
6117 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6118 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6120 C Explicit gradient in virtual-dihedral angles.
6121 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6122 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6123 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6124 vv(1)=pizda(1,1)+pizda(2,2)
6125 vv(2)=pizda(2,1)-pizda(1,2)
6126 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6127 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6128 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6129 C Cartesian gradient
6133 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6135 vv(1)=pizda(1,1)+pizda(2,2)
6136 vv(2)=pizda(2,1)-pizda(1,2)
6137 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6138 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6139 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6146 eel5=eello5_1+eello5_2+eello5_3+eello5_4
6147 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6148 cd write (2,*) 'ijkl',i,j,k,l
6149 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6150 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
6152 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6153 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6154 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6155 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6157 if (j.lt.nres-1) then
6164 if (l.lt.nres-1) then
6174 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6176 ggg1(ll)=eel5*g_contij(ll,1)
6177 ggg2(ll)=eel5*g_contij(ll,2)
6178 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6179 ghalf=0.5d0*ggg1(ll)
6181 gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6182 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6183 gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6184 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6185 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6186 ghalf=0.5d0*ggg2(ll)
6188 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6189 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6190 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6191 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6196 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6197 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6202 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6203 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6209 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6214 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6218 cd write (2,*) iii,g_corr5_loc(iii)
6222 cd write (2,*) 'ekont',ekont
6223 cd write (iout,*) 'eello5',ekont*eel5
6226 c--------------------------------------------------------------------------
6227 double precision function eello6(i,j,k,l,jj,kk)
6228 implicit real*8 (a-h,o-z)
6229 include 'DIMENSIONS'
6230 include 'DIMENSIONS.ZSCOPT'
6231 include 'COMMON.IOUNITS'
6232 include 'COMMON.CHAIN'
6233 include 'COMMON.DERIV'
6234 include 'COMMON.INTERACT'
6235 include 'COMMON.CONTACTS'
6236 include 'COMMON.TORSION'
6237 include 'COMMON.VAR'
6238 include 'COMMON.GEO'
6239 include 'COMMON.FFIELD'
6240 double precision ggg1(3),ggg2(3)
6241 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6246 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6254 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6255 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6259 derx(lll,kkk,iii)=0.0d0
6263 cd eij=facont_hb(jj,i)
6264 cd ekl=facont_hb(kk,k)
6270 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6271 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6272 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6273 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6274 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6275 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6277 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6278 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6279 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6280 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6281 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6282 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6286 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6288 C If turn contributions are considered, they will be handled separately.
6289 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6290 cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6291 cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6292 cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6293 cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6294 cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6295 cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6298 if (j.lt.nres-1) then
6305 if (l.lt.nres-1) then
6313 ggg1(ll)=eel6*g_contij(ll,1)
6314 ggg2(ll)=eel6*g_contij(ll,2)
6315 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6316 ghalf=0.5d0*ggg1(ll)
6318 gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6319 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6320 gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6321 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6322 ghalf=0.5d0*ggg2(ll)
6323 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6325 gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6326 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6327 gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6328 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6333 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6334 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6339 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6340 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6346 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6351 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6355 cd write (2,*) iii,g_corr6_loc(iii)
6359 cd write (2,*) 'ekont',ekont
6360 cd write (iout,*) 'eello6',ekont*eel6
6363 c--------------------------------------------------------------------------
6364 double precision function eello6_graph1(i,j,k,l,imat,swap)
6365 implicit real*8 (a-h,o-z)
6366 include 'DIMENSIONS'
6367 include 'DIMENSIONS.ZSCOPT'
6368 include 'COMMON.IOUNITS'
6369 include 'COMMON.CHAIN'
6370 include 'COMMON.DERIV'
6371 include 'COMMON.INTERACT'
6372 include 'COMMON.CONTACTS'
6373 include 'COMMON.TORSION'
6374 include 'COMMON.VAR'
6375 include 'COMMON.GEO'
6376 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6380 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6382 C Parallel Antiparallel C
6388 C \ j|/k\| / \ |/k\|l / C
6393 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6394 itk=itortyp(itype(k))
6395 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6396 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6397 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6398 call transpose2(EUgC(1,1,k),auxmat(1,1))
6399 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6400 vv1(1)=pizda1(1,1)-pizda1(2,2)
6401 vv1(2)=pizda1(1,2)+pizda1(2,1)
6402 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6403 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6404 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6405 s5=scalar2(vv(1),Dtobr2(1,i))
6406 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6407 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6408 if (.not. calc_grad) return
6409 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6410 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6411 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6412 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6413 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6414 & +scalar2(vv(1),Dtobr2der(1,i)))
6415 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6416 vv1(1)=pizda1(1,1)-pizda1(2,2)
6417 vv1(2)=pizda1(1,2)+pizda1(2,1)
6418 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6419 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6421 g_corr6_loc(l-1)=g_corr6_loc(l-1)
6422 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6423 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6424 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6425 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6427 g_corr6_loc(j-1)=g_corr6_loc(j-1)
6428 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6429 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6430 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6431 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6433 call transpose2(EUgCder(1,1,k),auxmat(1,1))
6434 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6435 vv1(1)=pizda1(1,1)-pizda1(2,2)
6436 vv1(2)=pizda1(1,2)+pizda1(2,1)
6437 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6438 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6439 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6440 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6449 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6450 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6451 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6452 call transpose2(EUgC(1,1,k),auxmat(1,1))
6453 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6455 vv1(1)=pizda1(1,1)-pizda1(2,2)
6456 vv1(2)=pizda1(1,2)+pizda1(2,1)
6457 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6458 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6459 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6460 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6461 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6462 s5=scalar2(vv(1),Dtobr2(1,i))
6463 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6469 c----------------------------------------------------------------------------
6470 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6471 implicit real*8 (a-h,o-z)
6472 include 'DIMENSIONS'
6473 include 'DIMENSIONS.ZSCOPT'
6474 include 'COMMON.IOUNITS'
6475 include 'COMMON.CHAIN'
6476 include 'COMMON.DERIV'
6477 include 'COMMON.INTERACT'
6478 include 'COMMON.CONTACTS'
6479 include 'COMMON.TORSION'
6480 include 'COMMON.VAR'
6481 include 'COMMON.GEO'
6483 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6484 & auxvec1(2),auxvec2(1),auxmat1(2,2)
6487 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6489 C Parallel Antiparallel C
6495 C \ j|/k\| \ |/k\|l C
6500 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6501 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6502 C AL 7/4/01 s1 would occur in the sixth-order moment,
6503 C but not in a cluster cumulant
6505 s1=dip(1,jj,i)*dip(1,kk,k)
6507 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6508 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6509 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6510 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6511 call transpose2(EUg(1,1,k),auxmat(1,1))
6512 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6513 vv(1)=pizda(1,1)-pizda(2,2)
6514 vv(2)=pizda(1,2)+pizda(2,1)
6515 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6516 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6518 eello6_graph2=-(s1+s2+s3+s4)
6520 eello6_graph2=-(s2+s3+s4)
6523 if (.not. calc_grad) return
6524 C Derivatives in gamma(i-1)
6527 s1=dipderg(1,jj,i)*dip(1,kk,k)
6529 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6530 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6531 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6532 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6534 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6536 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6538 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6540 C Derivatives in gamma(k-1)
6542 s1=dip(1,jj,i)*dipderg(1,kk,k)
6544 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6545 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6546 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6547 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6548 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6549 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6550 vv(1)=pizda(1,1)-pizda(2,2)
6551 vv(2)=pizda(1,2)+pizda(2,1)
6552 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6554 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6556 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6558 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6559 C Derivatives in gamma(j-1) or gamma(l-1)
6562 s1=dipderg(3,jj,i)*dip(1,kk,k)
6564 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6565 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6566 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6567 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6568 vv(1)=pizda(1,1)-pizda(2,2)
6569 vv(2)=pizda(1,2)+pizda(2,1)
6570 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6573 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6575 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6578 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6579 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6581 C Derivatives in gamma(l-1) or gamma(j-1)
6584 s1=dip(1,jj,i)*dipderg(3,kk,k)
6586 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6587 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6588 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6589 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6590 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6591 vv(1)=pizda(1,1)-pizda(2,2)
6592 vv(2)=pizda(1,2)+pizda(2,1)
6593 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6596 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6598 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6601 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6602 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6604 C Cartesian derivatives.
6606 write (2,*) 'In eello6_graph2'
6608 write (2,*) 'iii=',iii
6610 write (2,*) 'kkk=',kkk
6612 write (2,'(3(2f10.5),5x)')
6613 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6623 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6625 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6628 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6630 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6631 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6633 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6634 call transpose2(EUg(1,1,k),auxmat(1,1))
6635 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6637 vv(1)=pizda(1,1)-pizda(2,2)
6638 vv(2)=pizda(1,2)+pizda(2,1)
6639 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6640 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6642 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6644 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6647 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6649 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6656 c----------------------------------------------------------------------------
6657 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6658 implicit real*8 (a-h,o-z)
6659 include 'DIMENSIONS'
6660 include 'DIMENSIONS.ZSCOPT'
6661 include 'COMMON.IOUNITS'
6662 include 'COMMON.CHAIN'
6663 include 'COMMON.DERIV'
6664 include 'COMMON.INTERACT'
6665 include 'COMMON.CONTACTS'
6666 include 'COMMON.TORSION'
6667 include 'COMMON.VAR'
6668 include 'COMMON.GEO'
6669 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6671 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6673 C Parallel Antiparallel C
6679 C j|/k\| / |/k\|l / C
6684 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6686 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6687 C energy moment and not to the cluster cumulant.
6688 iti=itortyp(itype(i))
6689 if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
6690 itj1=itortyp(itype(j+1))
6694 itk=itortyp(itype(k))
6695 itk1=itortyp(itype(k+1))
6696 if (l.lt.nres-1 .and. itype(l+1).le.ntyp) then
6697 itl1=itortyp(itype(l+1))
6702 s1=dip(4,jj,i)*dip(4,kk,k)
6704 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6705 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6706 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6707 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6708 call transpose2(EE(1,1,itk),auxmat(1,1))
6709 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6710 vv(1)=pizda(1,1)+pizda(2,2)
6711 vv(2)=pizda(2,1)-pizda(1,2)
6712 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6713 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6715 eello6_graph3=-(s1+s2+s3+s4)
6717 eello6_graph3=-(s2+s3+s4)
6720 if (.not. calc_grad) return
6721 C Derivatives in gamma(k-1)
6722 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6723 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6724 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6725 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6726 C Derivatives in gamma(l-1)
6727 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6728 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6729 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6730 vv(1)=pizda(1,1)+pizda(2,2)
6731 vv(2)=pizda(2,1)-pizda(1,2)
6732 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6733 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6734 C Cartesian derivatives.
6740 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6742 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6745 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6747 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6748 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6750 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6751 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6753 vv(1)=pizda(1,1)+pizda(2,2)
6754 vv(2)=pizda(2,1)-pizda(1,2)
6755 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6757 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6759 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6762 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6764 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6766 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6772 c----------------------------------------------------------------------------
6773 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6774 implicit real*8 (a-h,o-z)
6775 include 'DIMENSIONS'
6776 include 'DIMENSIONS.ZSCOPT'
6777 include 'COMMON.IOUNITS'
6778 include 'COMMON.CHAIN'
6779 include 'COMMON.DERIV'
6780 include 'COMMON.INTERACT'
6781 include 'COMMON.CONTACTS'
6782 include 'COMMON.TORSION'
6783 include 'COMMON.VAR'
6784 include 'COMMON.GEO'
6785 include 'COMMON.FFIELD'
6786 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6787 & auxvec1(2),auxmat1(2,2)
6789 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6791 C Parallel Antiparallel C
6797 C \ j|/k\| \ |/k\|l C
6802 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6804 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6805 C energy moment and not to the cluster cumulant.
6806 cd write (2,*) 'eello_graph4: wturn6',wturn6
6807 iti=itortyp(itype(i))
6808 itj=itortyp(itype(j))
6809 if (j.lt.nres-1 .and. itype(j+1).le.ntyp) then
6810 itj1=itortyp(itype(j+1))
6814 itk=itortyp(itype(k))
6815 if (k.lt.nres-1 .and. itype(k+1).le.ntyp) then
6816 itk1=itortyp(itype(k+1))
6820 itl=itortyp(itype(l))
6821 if (l.lt.nres-1) then
6822 itl1=itortyp(itype(l+1))
6826 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6827 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6828 cd & ' itl',itl,' itl1',itl1
6831 s1=dip(3,jj,i)*dip(3,kk,k)
6833 s1=dip(2,jj,j)*dip(2,kk,l)
6836 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6837 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6839 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6840 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6842 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6843 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6845 call transpose2(EUg(1,1,k),auxmat(1,1))
6846 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6847 vv(1)=pizda(1,1)-pizda(2,2)
6848 vv(2)=pizda(2,1)+pizda(1,2)
6849 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6850 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6852 eello6_graph4=-(s1+s2+s3+s4)
6854 eello6_graph4=-(s2+s3+s4)
6856 if (.not. calc_grad) return
6857 C Derivatives in gamma(i-1)
6861 s1=dipderg(2,jj,i)*dip(3,kk,k)
6863 s1=dipderg(4,jj,j)*dip(2,kk,l)
6866 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6868 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6869 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6871 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6872 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6874 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6875 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6876 cd write (2,*) 'turn6 derivatives'
6878 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6880 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6884 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6886 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6890 C Derivatives in gamma(k-1)
6893 s1=dip(3,jj,i)*dipderg(2,kk,k)
6895 s1=dip(2,jj,j)*dipderg(4,kk,l)
6898 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6899 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6901 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6902 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6904 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6905 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6907 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6908 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6909 vv(1)=pizda(1,1)-pizda(2,2)
6910 vv(2)=pizda(2,1)+pizda(1,2)
6911 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6912 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6914 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6916 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6920 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6922 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6925 C Derivatives in gamma(j-1) or gamma(l-1)
6926 if (l.eq.j+1 .and. l.gt.1) then
6927 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6928 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6929 call matmat2(AECAderg(1,1,imat),auxmat(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 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6934 else if (j.gt.1) then
6935 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6936 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6937 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6938 vv(1)=pizda(1,1)-pizda(2,2)
6939 vv(2)=pizda(2,1)+pizda(1,2)
6940 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6941 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6942 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6944 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6947 C Cartesian derivatives.
6954 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6956 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6960 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6962 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6966 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6968 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6970 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6971 & b1(1,itj1),auxvec(1))
6972 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6974 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6975 & b1(1,itl1),auxvec(1))
6976 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6978 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6980 vv(1)=pizda(1,1)-pizda(2,2)
6981 vv(2)=pizda(2,1)+pizda(1,2)
6982 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6984 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6986 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6989 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6992 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
6995 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
6997 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
6999 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7003 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
7005 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
7008 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7010 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
7018 c----------------------------------------------------------------------------
7019 double precision function eello_turn6(i,jj,kk)
7020 implicit real*8 (a-h,o-z)
7021 include 'DIMENSIONS'
7022 include 'DIMENSIONS.ZSCOPT'
7023 include 'COMMON.IOUNITS'
7024 include 'COMMON.CHAIN'
7025 include 'COMMON.DERIV'
7026 include 'COMMON.INTERACT'
7027 include 'COMMON.CONTACTS'
7028 include 'COMMON.TORSION'
7029 include 'COMMON.VAR'
7030 include 'COMMON.GEO'
7031 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
7032 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
7034 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
7035 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
7036 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
7037 C the respective energy moment and not to the cluster cumulant.
7042 iti=itortyp(itype(i))
7043 itk=itortyp(itype(k))
7044 itk1=itortyp(itype(k+1))
7045 itl=itortyp(itype(l))
7046 itj=itortyp(itype(j))
7047 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
7048 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
7049 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7054 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7056 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
7060 derx_turn(lll,kkk,iii)=0.0d0
7067 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7069 cd write (2,*) 'eello6_5',eello6_5
7071 call transpose2(AEA(1,1,1),auxmat(1,1))
7072 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
7073 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
7074 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
7078 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7079 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
7080 s2 = scalar2(b1(1,itk),vtemp1(1))
7082 call transpose2(AEA(1,1,2),atemp(1,1))
7083 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
7084 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
7085 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7089 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
7090 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
7091 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
7093 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
7094 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
7095 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
7096 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
7097 ss13 = scalar2(b1(1,itk),vtemp4(1))
7098 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
7102 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7108 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7110 C Derivatives in gamma(i+2)
7112 call transpose2(AEA(1,1,1),auxmatd(1,1))
7113 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7114 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7115 call transpose2(AEAderg(1,1,2),atempd(1,1))
7116 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7117 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7121 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7122 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7123 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7129 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7130 C Derivatives in gamma(i+3)
7132 call transpose2(AEA(1,1,1),auxmatd(1,1))
7133 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7134 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7135 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7139 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7140 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7141 s2d = scalar2(b1(1,itk),vtemp1d(1))
7143 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7144 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7146 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7148 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7149 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7150 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7160 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7161 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7163 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7164 & -0.5d0*ekont*(s2d+s12d)
7166 C Derivatives in gamma(i+4)
7167 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7168 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7169 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7171 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7172 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7173 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7183 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7185 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7187 C Derivatives in gamma(i+5)
7189 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7190 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7191 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7195 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7196 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7197 s2d = scalar2(b1(1,itk),vtemp1d(1))
7199 call transpose2(AEA(1,1,2),atempd(1,1))
7200 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7201 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7205 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7206 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7208 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7209 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7210 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7220 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7221 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7223 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7224 & -0.5d0*ekont*(s2d+s12d)
7226 C Cartesian derivatives
7231 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7232 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7233 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7237 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7238 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7240 s2d = scalar2(b1(1,itk),vtemp1d(1))
7242 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7243 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7244 s8d = -(atempd(1,1)+atempd(2,2))*
7245 & scalar2(cc(1,1,itl),vtemp2(1))
7249 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7251 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7252 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7259 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7262 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7266 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7267 & - 0.5d0*(s8d+s12d)
7269 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7278 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7280 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7281 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7282 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7283 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7284 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7286 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7287 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7288 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7292 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7293 cd & 16*eel_turn6_num
7295 if (j.lt.nres-1) then
7302 if (l.lt.nres-1) then
7310 ggg1(ll)=eel_turn6*g_contij(ll,1)
7311 ggg2(ll)=eel_turn6*g_contij(ll,2)
7312 ghalf=0.5d0*ggg1(ll)
7314 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7315 & +ekont*derx_turn(ll,2,1)
7316 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7317 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7318 & +ekont*derx_turn(ll,4,1)
7319 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7320 ghalf=0.5d0*ggg2(ll)
7322 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7323 & +ekont*derx_turn(ll,2,2)
7324 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7325 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7326 & +ekont*derx_turn(ll,4,2)
7327 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7332 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7337 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7343 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7348 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7352 cd write (2,*) iii,g_corr6_loc(iii)
7355 eello_turn6=ekont*eel_turn6
7356 cd write (2,*) 'ekont',ekont
7357 cd write (2,*) 'eel_turn6',ekont*eel_turn6
7360 crc-------------------------------------------------
7361 SUBROUTINE MATVEC2(A1,V1,V2)
7362 implicit real*8 (a-h,o-z)
7363 include 'DIMENSIONS'
7364 DIMENSION A1(2,2),V1(2),V2(2)
7368 c 3 VI=VI+A1(I,K)*V1(K)
7372 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7373 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7378 C---------------------------------------
7379 SUBROUTINE MATMAT2(A1,A2,A3)
7380 implicit real*8 (a-h,o-z)
7381 include 'DIMENSIONS'
7382 DIMENSION A1(2,2),A2(2,2),A3(2,2)
7383 c DIMENSION AI3(2,2)
7387 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
7393 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7394 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7395 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7396 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7404 c-------------------------------------------------------------------------
7405 double precision function scalar2(u,v)
7407 double precision u(2),v(2)
7410 scalar2=u(1)*v(1)+u(2)*v(2)
7414 C-----------------------------------------------------------------------------
7416 subroutine transpose2(a,at)
7418 double precision a(2,2),at(2,2)
7425 c--------------------------------------------------------------------------
7426 subroutine transpose(n,a,at)
7429 double precision a(n,n),at(n,n)
7437 C---------------------------------------------------------------------------
7438 subroutine prodmat3(a1,a2,kk,transp,prod)
7441 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7443 crc double precision auxmat(2,2),prod_(2,2)
7446 crc call transpose2(kk(1,1),auxmat(1,1))
7447 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7448 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7450 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7451 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7452 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7453 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7454 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7455 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7456 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7457 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7460 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7461 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7463 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7464 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7465 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7466 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7467 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7468 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7469 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7470 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7473 c call transpose2(a2(1,1),a2t(1,1))
7476 crc print *,((prod_(i,j),i=1,2),j=1,2)
7477 crc print *,((prod(i,j),i=1,2),j=1,2)
7481 C-----------------------------------------------------------------------------
7482 double precision function scalar(u,v)
7484 double precision u(3),v(3)