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+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+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
157 c if (dyn_ss) call dyn_set_nss
161 if (isnan(etot).ne.0) energia(0)=1.0d+99
163 if (isnan(etot)) energia(0)=1.0d+99
168 idumm=proc_proc(etot,i)
170 call proc_proc(etot,i)
172 if(i.eq.1)energia(0)=1.0d+99
179 C Sum up the components of the Cartesian gradient.
184 gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
185 & welec*fact(1)*gelc(j,i)+wvdwpp*gvdwpp(j,i)+
187 & wstrain*ghpbc(j,i)+
188 & wcorr*fact(3)*gradcorr(j,i)+
189 & wel_loc*fact(2)*gel_loc(j,i)+
190 & wturn3*fact(2)*gcorr3_turn(j,i)+
191 & wturn4*fact(3)*gcorr4_turn(j,i)+
192 & wcorr5*fact(4)*gradcorr5(j,i)+
193 & wcorr6*fact(5)*gradcorr6(j,i)+
194 & wturn6*fact(5)*gcorr6_turn(j,i)+
195 & wsccor*fact(2)*gsccorc(j,i)
196 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
198 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
199 & wsccor*fact(2)*gsccorx(j,i)
204 gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
205 & welec*fact(1)*gelc(j,i)+wstrain*ghpbc(j,i)+
207 & wcorr*fact(3)*gradcorr(j,i)+
208 & wel_loc*fact(2)*gel_loc(j,i)+
209 & wturn3*fact(2)*gcorr3_turn(j,i)+
210 & wturn4*fact(3)*gcorr4_turn(j,i)+
211 & wcorr5*fact(4)*gradcorr5(j,i)+
212 & wcorr6*fact(5)*gradcorr6(j,i)+
213 & wturn6*fact(5)*gcorr6_turn(j,i)+
214 & wsccor*fact(2)*gsccorc(j,i)
215 gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
217 & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
218 & wsccor*fact(1)*gsccorx(j,i)
225 gloc(i,icg)=gloc(i,icg)+wcorr*fact(3)*gcorr_loc(i)
226 & +wcorr5*fact(4)*g_corr5_loc(i)
227 & +wcorr6*fact(5)*g_corr6_loc(i)
228 & +wturn4*fact(3)*gel_loc_turn4(i)
229 & +wturn3*fact(2)*gel_loc_turn3(i)
230 & +wturn6*fact(5)*gel_loc_turn6(i)
231 & +wel_loc*fact(2)*gel_loc_loc(i)
232 & +wsccor*fact(1)*gsccor_loc(i)
237 C------------------------------------------------------------------------
238 subroutine enerprint(energia,fact)
239 implicit real*8 (a-h,o-z)
241 include 'DIMENSIONS.ZSCOPT'
242 include 'COMMON.IOUNITS'
243 include 'COMMON.FFIELD'
244 include 'COMMON.SBRIDGE'
245 double precision energia(0:max_ene),fact(6)
247 evdw=energia(1)+fact(6)*energia(21)
249 evdw2=energia(2)+energia(17)
261 eello_turn3=energia(8)
262 eello_turn4=energia(9)
263 eello_turn6=energia(10)
270 edihcnstr=energia(20)
273 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,
275 & estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
276 & etors_d,wtor_d*fact(2),ehpb,wstrain,
277 & ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),
278 & eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
279 & eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
280 & esccor,wsccor*fact(1),edihcnstr,ebr*nss,etot
281 10 format (/'Virtual-chain energies:'//
282 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
283 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
284 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p elec)'/
285 & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
286 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
287 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
288 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
289 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
290 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
291 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
292 & ' (SS bridges & dist. cnstr.)'/
293 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
294 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
295 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
296 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
297 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
298 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
299 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
300 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
301 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
302 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
303 & 'ETOT= ',1pE16.6,' (total)')
305 write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),estr,wbond,
306 & ebe,wang,escloc,wscloc,etors,wtor*fact(1),etors_d,wtor_d*fact2,
307 & ehpb,wstrain,ecorr,wcorr*fact(3),ecorr5,wcorr5*fact(4),
308 & ecorr6,wcorr6*fact(5),eel_loc,wel_loc*fact(2),
309 & eello_turn3,wturn3*fact(2),eello_turn4,wturn4*fact(3),
310 & eello_turn6,wturn6*fact(5),esccor*fact(1),wsccor,
311 & edihcnstr,ebr*nss,etot
312 10 format (/'Virtual-chain energies:'//
313 & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
314 & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
315 & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
316 & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
317 & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
318 & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
319 & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
320 & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
321 & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
322 & ' (SS bridges & dist. cnstr.)'/
323 & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
324 & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
325 & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
326 & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
327 & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
328 & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
329 & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
330 & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
331 & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
332 & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
333 & 'ETOT= ',1pE16.6,' (total)')
337 C-----------------------------------------------------------------------
338 subroutine elj(evdw,evdw_t)
340 C This subroutine calculates the interaction energy of nonbonded side chains
341 C assuming the LJ potential of interaction.
343 implicit real*8 (a-h,o-z)
345 include 'DIMENSIONS.ZSCOPT'
346 include "DIMENSIONS.COMPAR"
347 parameter (accur=1.0d-10)
350 include 'COMMON.LOCAL'
351 include 'COMMON.CHAIN'
352 include 'COMMON.DERIV'
353 include 'COMMON.INTERACT'
354 include 'COMMON.TORSION'
355 include 'COMMON.ENEPS'
356 include 'COMMON.SBRIDGE'
357 include 'COMMON.NAMES'
358 include 'COMMON.IOUNITS'
359 include 'COMMON.CONTACTS'
363 cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
366 eneps_temp(j,i)=0.0d0
380 C Calculate SC interaction energy.
383 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
384 cd & 'iend=',iend(i,iint)
385 do j=istart(i,iint),iend(i,iint)
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
549 C Calculate SC interaction energy.
552 do j=istart(i,iint),iend(i,iint)
557 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
559 e_augm=augm(itypi,itypj)*fac_augm
562 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
563 fac=r_shift_inv**expon
564 e1=fac*fac*aa(itypi,itypj)
565 e2=fac*bb(itypi,itypj)
567 ij=icant(itypi,itypj)
568 eneps_temp(1,ij)=eneps_temp(1,ij)+(e1+a_augm)
569 & /dabs(eps(itypi,itypj))
570 eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps(itypi,itypj)
571 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
572 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
573 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
574 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
575 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
576 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
577 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
578 if (bb(itypi,itypj).gt.0.0d0) then
585 C Calculate the components of the gradient in DC and X
587 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
592 gvdwx(k,i)=gvdwx(k,i)-gg(k)
593 gvdwx(k,j)=gvdwx(k,j)+gg(k)
597 gvdwc(l,k)=gvdwc(l,k)+gg(l)
607 gvdwc(j,i)=expon*gvdwc(j,i)
608 gvdwx(j,i)=expon*gvdwx(j,i)
614 C-----------------------------------------------------------------------------
615 subroutine ebp(evdw,evdw_t)
617 C This subroutine calculates the interaction energy of nonbonded side chains
618 C assuming the Berne-Pechukas potential of interaction.
620 implicit real*8 (a-h,o-z)
622 include 'DIMENSIONS.ZSCOPT'
623 include "DIMENSIONS.COMPAR"
626 include 'COMMON.LOCAL'
627 include 'COMMON.CHAIN'
628 include 'COMMON.DERIV'
629 include 'COMMON.NAMES'
630 include 'COMMON.INTERACT'
631 include 'COMMON.ENEPS'
632 include 'COMMON.IOUNITS'
633 include 'COMMON.CALC'
635 c double precision rrsave(maxdim)
641 eneps_temp(j,i)=0.0d0
646 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
647 c if (icall.eq.0) then
659 dxi=dc_norm(1,nres+i)
660 dyi=dc_norm(2,nres+i)
661 dzi=dc_norm(3,nres+i)
662 dsci_inv=vbld_inv(i+nres)
664 C Calculate SC interaction energy.
667 do j=istart(i,iint),iend(i,iint)
670 dscj_inv=vbld_inv(j+nres)
671 chi1=chi(itypi,itypj)
672 chi2=chi(itypj,itypi)
679 alf12=0.5D0*(alf1+alf2)
680 C For diagnostics only!!!
693 dxj=dc_norm(1,nres+j)
694 dyj=dc_norm(2,nres+j)
695 dzj=dc_norm(3,nres+j)
696 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
697 cd if (icall.eq.0) then
703 C Calculate the angle-dependent terms of energy & contributions to derivatives.
705 C Calculate whole angle-dependent part of epsilon and contributions
707 fac=(rrij*sigsq)**expon2
708 e1=fac*fac*aa(itypi,itypj)
709 e2=fac*bb(itypi,itypj)
710 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
711 eps2der=evdwij*eps3rt
712 eps3der=evdwij*eps2rt
713 evdwij=evdwij*eps2rt*eps3rt
714 ij=icant(itypi,itypj)
715 aux=eps1*eps2rt**2*eps3rt**2
716 eneps_temp(1,ij)=eneps_temp(1,ij)+e1*aux
717 & /dabs(eps(itypi,itypj))
718 eneps_temp(2,ij)=eneps_temp(2,ij)+e2*aux/eps(itypi,itypj)
719 if (bb(itypi,itypj).gt.0.0d0) then
726 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
727 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
728 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
729 cd & restyp(itypi),i,restyp(itypj),j,
730 cd & epsi,sigm,chi1,chi2,chip1,chip2,
731 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
732 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
735 C Calculate gradient components.
736 e1=e1*eps1*eps2rt**2*eps3rt**2
737 fac=-expon*(e1+evdwij)
740 C Calculate radial part of the gradient
744 C Calculate the angular part of the gradient and sum add the contributions
745 C to the appropriate components of the Cartesian gradient.
754 C-----------------------------------------------------------------------------
755 subroutine egb(evdw,evdw_t)
757 C This subroutine calculates the interaction energy of nonbonded side chains
758 C assuming the Gay-Berne potential of interaction.
760 implicit real*8 (a-h,o-z)
762 include 'DIMENSIONS.ZSCOPT'
763 include "DIMENSIONS.COMPAR"
766 include 'COMMON.LOCAL'
767 include 'COMMON.CHAIN'
768 include 'COMMON.DERIV'
769 include 'COMMON.NAMES'
770 include 'COMMON.INTERACT'
771 include 'COMMON.ENEPS'
772 include 'COMMON.IOUNITS'
773 include 'COMMON.CALC'
774 include 'COMMON.SBRIDGE'
781 eneps_temp(j,i)=0.0d0
784 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
788 c if (icall.gt.0) lprn=.true.
796 dxi=dc_norm(1,nres+i)
797 dyi=dc_norm(2,nres+i)
798 dzi=dc_norm(3,nres+i)
799 dsci_inv=vbld_inv(i+nres)
801 C Calculate SC interaction energy.
804 do j=istart(i,iint),iend(i,iint)
805 C in case of diagnostics write (iout,*) "TU SZUKAJ",i,j,dyn_ss_mask(i),dyn_ss_mask(j)
806 C /06/28/2013 Adasko: In case of dyn_ss - dynamic disulfide bond
807 C formation no electrostatic interactions should be calculated. If it
808 C would be allowed NaN would appear
809 IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
810 C /06/28/2013 Adasko: dyn_ss_mask is logical statement wheather this Cys
811 C residue can or cannot form disulfide bond. There is still bug allowing
812 C Cys...Cys...Cys bond formation
813 call dyn_ssbond_ene(i,j,evdwij)
814 C /06/28/2013 Adasko: dyn_ssbond_ene is dynamic SS bond foration energy
817 c if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
818 c & 'evdw',i,j,evdwij,' ss'
822 dscj_inv=vbld_inv(j+nres)
823 sig0ij=sigma(itypi,itypj)
824 chi1=chi(itypi,itypj)
825 chi2=chi(itypj,itypi)
832 alf12=0.5D0*(alf1+alf2)
833 C For diagnostics only!!!
846 dxj=dc_norm(1,nres+j)
847 dyj=dc_norm(2,nres+j)
848 dzj=dc_norm(3,nres+j)
849 c write (iout,*) i,j,xj,yj,zj
850 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
852 C Calculate angle-dependent terms of energy and contributions to their
856 sig=sig0ij*dsqrt(sigsq)
857 rij_shift=1.0D0/rij-sig+sig0ij
858 C I hate to put IF's in the loops, but here don't have another choice!!!!
859 if (rij_shift.le.0.0D0) then
864 c---------------------------------------------------------------
865 rij_shift=1.0D0/rij_shift
867 e1=fac*fac*aa(itypi,itypj)
868 e2=fac*bb(itypi,itypj)
869 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
870 eps2der=evdwij*eps3rt
871 eps3der=evdwij*eps2rt
872 evdwij=evdwij*eps2rt*eps3rt
873 if (bb(itypi,itypj).gt.0) then
878 ij=icant(itypi,itypj)
879 aux=eps1*eps2rt**2*eps3rt**2
880 eneps_temp(1,ij)=eneps_temp(1,ij)+aux*e1
881 & /dabs(eps(itypi,itypj))
882 eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
883 c write (iout,*) "i",i," j",j," itypi",itypi," itypj",itypj,
884 c & " ij",ij," eneps",aux*e1/dabs(eps(itypi,itypj)),
885 c & aux*e2/eps(itypi,itypj)
886 c write (iout,'(a6,2i5,0pf7.3)') 'evdw',i,j,evdwij
888 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
889 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
890 write (iout,'(2(a3,i3,2x),17(0pf7.3))')
891 & restyp(itypi),i,restyp(itypj),j,
892 & epsi,sigm,chi1,chi2,chip1,chip2,
893 & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
894 & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
898 C Calculate gradient components.
899 e1=e1*eps1*eps2rt**2*eps3rt**2
900 fac=-expon*(e1+evdwij)*rij_shift
903 C Calculate the radial part of the gradient
907 C Calculate angular part of the gradient.
916 C-----------------------------------------------------------------------------
917 subroutine egbv(evdw,evdw_t)
919 C This subroutine calculates the interaction energy of nonbonded side chains
920 C assuming the Gay-Berne-Vorobjev potential of interaction.
922 implicit real*8 (a-h,o-z)
924 include 'DIMENSIONS.ZSCOPT'
925 include "DIMENSIONS.COMPAR"
928 include 'COMMON.LOCAL'
929 include 'COMMON.CHAIN'
930 include 'COMMON.DERIV'
931 include 'COMMON.NAMES'
932 include 'COMMON.INTERACT'
933 include 'COMMON.ENEPS'
934 include 'COMMON.IOUNITS'
935 include 'COMMON.CALC'
942 eneps_temp(j,i)=0.0d0
947 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
950 c if (icall.gt.0) lprn=.true.
958 dxi=dc_norm(1,nres+i)
959 dyi=dc_norm(2,nres+i)
960 dzi=dc_norm(3,nres+i)
961 dsci_inv=vbld_inv(i+nres)
963 C Calculate SC interaction energy.
966 do j=istart(i,iint),iend(i,iint)
969 dscj_inv=vbld_inv(j+nres)
970 sig0ij=sigma(itypi,itypj)
972 chi1=chi(itypi,itypj)
973 chi2=chi(itypj,itypi)
980 alf12=0.5D0*(alf1+alf2)
981 C For diagnostics only!!!
994 dxj=dc_norm(1,nres+j)
995 dyj=dc_norm(2,nres+j)
996 dzj=dc_norm(3,nres+j)
997 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
999 C Calculate angle-dependent terms of energy and contributions to their
1003 sig=sig0ij*dsqrt(sigsq)
1004 rij_shift=1.0D0/rij-sig+r0ij
1005 C I hate to put IF's in the loops, but here don't have another choice!!!!
1006 if (rij_shift.le.0.0D0) then
1011 c---------------------------------------------------------------
1012 rij_shift=1.0D0/rij_shift
1013 fac=rij_shift**expon
1014 e1=fac*fac*aa(itypi,itypj)
1015 e2=fac*bb(itypi,itypj)
1016 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
1017 eps2der=evdwij*eps3rt
1018 eps3der=evdwij*eps2rt
1019 fac_augm=rrij**expon
1020 e_augm=augm(itypi,itypj)*fac_augm
1021 evdwij=evdwij*eps2rt*eps3rt
1022 if (bb(itypi,itypj).gt.0.0d0) then
1023 evdw=evdw+evdwij+e_augm
1025 evdw_t=evdw_t+evdwij+e_augm
1027 ij=icant(itypi,itypj)
1028 aux=eps1*eps2rt**2*eps3rt**2
1029 eneps_temp(1,ij)=eneps_temp(1,ij)+aux*(e1+e_augm)
1030 & /dabs(eps(itypi,itypj))
1031 eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
1032 c eneps_temp(ij)=eneps_temp(ij)
1033 c & +(evdwij+e_augm)/eps(itypi,itypj)
1035 c sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
1036 c epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
1037 c write (iout,'(2(a3,i3,2x),17(0pf7.3))')
1038 c & restyp(itypi),i,restyp(itypj),j,
1039 c & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
1040 c & chi1,chi2,chip1,chip2,
1041 c & eps1,eps2rt**2,eps3rt**2,
1042 c & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
1046 C Calculate gradient components.
1047 e1=e1*eps1*eps2rt**2*eps3rt**2
1048 fac=-expon*(e1+evdwij)*rij_shift
1050 fac=rij*fac-2*expon*rrij*e_augm
1051 C Calculate the radial part of the gradient
1055 C Calculate angular part of the gradient.
1063 C-----------------------------------------------------------------------------
1064 subroutine sc_angular
1065 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1066 C om12. Called by ebp, egb, and egbv.
1068 include 'COMMON.CALC'
1072 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1073 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1074 om12=dxi*dxj+dyi*dyj+dzi*dzj
1076 C Calculate eps1(om12) and its derivative in om12
1077 faceps1=1.0D0-om12*chiom12
1078 faceps1_inv=1.0D0/faceps1
1079 eps1=dsqrt(faceps1_inv)
1080 C Following variable is eps1*deps1/dom12
1081 eps1_om12=faceps1_inv*chiom12
1082 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1087 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1088 sigsq=1.0D0-facsig*faceps1_inv
1089 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1090 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1091 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1092 C Calculate eps2 and its derivatives in om1, om2, and om12.
1095 chipom12=chip12*om12
1096 facp=1.0D0-om12*chipom12
1098 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1099 C Following variable is the square root of eps2
1100 eps2rt=1.0D0-facp1*facp_inv
1101 C Following three variables are the derivatives of the square root of eps
1102 C in om1, om2, and om12.
1103 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1104 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1105 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1106 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1107 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1108 C Calculate whole angle-dependent part of epsilon and contributions
1109 C to its derivatives
1112 C----------------------------------------------------------------------------
1114 implicit real*8 (a-h,o-z)
1115 include 'DIMENSIONS'
1116 include 'DIMENSIONS.ZSCOPT'
1117 include 'COMMON.CHAIN'
1118 include 'COMMON.DERIV'
1119 include 'COMMON.CALC'
1120 double precision dcosom1(3),dcosom2(3)
1121 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1122 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1123 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1124 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1126 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1127 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1130 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1133 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1134 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1135 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1136 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1137 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1138 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1141 C Calculate the components of the gradient in DC and X
1145 gvdwc(l,k)=gvdwc(l,k)+gg(l)
1150 c------------------------------------------------------------------------------
1151 subroutine vec_and_deriv
1152 implicit real*8 (a-h,o-z)
1153 include 'DIMENSIONS'
1154 include 'DIMENSIONS.ZSCOPT'
1155 include 'COMMON.IOUNITS'
1156 include 'COMMON.GEO'
1157 include 'COMMON.VAR'
1158 include 'COMMON.LOCAL'
1159 include 'COMMON.CHAIN'
1160 include 'COMMON.VECTORS'
1161 include 'COMMON.DERIV'
1162 include 'COMMON.INTERACT'
1163 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
1164 C Compute the local reference systems. For reference system (i), the
1165 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1166 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1168 c if (i.eq.nres-1 .or. itel(i+1).eq.0) then
1169 if (i.eq.nres-1) then
1170 C Case of the last full residue
1171 C Compute the Z-axis
1172 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1173 costh=dcos(pi-theta(nres))
1174 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1179 C Compute the derivatives of uz
1181 uzder(2,1,1)=-dc_norm(3,i-1)
1182 uzder(3,1,1)= dc_norm(2,i-1)
1183 uzder(1,2,1)= dc_norm(3,i-1)
1185 uzder(3,2,1)=-dc_norm(1,i-1)
1186 uzder(1,3,1)=-dc_norm(2,i-1)
1187 uzder(2,3,1)= dc_norm(1,i-1)
1190 uzder(2,1,2)= dc_norm(3,i)
1191 uzder(3,1,2)=-dc_norm(2,i)
1192 uzder(1,2,2)=-dc_norm(3,i)
1194 uzder(3,2,2)= dc_norm(1,i)
1195 uzder(1,3,2)= dc_norm(2,i)
1196 uzder(2,3,2)=-dc_norm(1,i)
1199 C Compute the Y-axis
1202 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1205 C Compute the derivatives of uy
1208 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1209 & -dc_norm(k,i)*dc_norm(j,i-1)
1210 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1212 uyder(j,j,1)=uyder(j,j,1)-costh
1213 uyder(j,j,2)=1.0d0+uyder(j,j,2)
1218 uygrad(l,k,j,i)=uyder(l,k,j)
1219 uzgrad(l,k,j,i)=uzder(l,k,j)
1223 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1224 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1225 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1226 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1230 C Compute the Z-axis
1231 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1232 costh=dcos(pi-theta(i+2))
1233 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1238 C Compute the derivatives of uz
1240 uzder(2,1,1)=-dc_norm(3,i+1)
1241 uzder(3,1,1)= dc_norm(2,i+1)
1242 uzder(1,2,1)= dc_norm(3,i+1)
1244 uzder(3,2,1)=-dc_norm(1,i+1)
1245 uzder(1,3,1)=-dc_norm(2,i+1)
1246 uzder(2,3,1)= dc_norm(1,i+1)
1249 uzder(2,1,2)= dc_norm(3,i)
1250 uzder(3,1,2)=-dc_norm(2,i)
1251 uzder(1,2,2)=-dc_norm(3,i)
1253 uzder(3,2,2)= dc_norm(1,i)
1254 uzder(1,3,2)= dc_norm(2,i)
1255 uzder(2,3,2)=-dc_norm(1,i)
1258 C Compute the Y-axis
1261 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1264 C Compute the derivatives of uy
1267 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1268 & -dc_norm(k,i)*dc_norm(j,i+1)
1269 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1271 uyder(j,j,1)=uyder(j,j,1)-costh
1272 uyder(j,j,2)=1.0d0+uyder(j,j,2)
1277 uygrad(l,k,j,i)=uyder(l,k,j)
1278 uzgrad(l,k,j,i)=uzder(l,k,j)
1282 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1283 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1284 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1285 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1291 vbld_inv_temp(1)=vbld_inv(i+1)
1292 if (i.lt.nres-1) then
1293 vbld_inv_temp(2)=vbld_inv(i+2)
1295 vbld_inv_temp(2)=vbld_inv(i)
1300 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
1301 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
1309 C-----------------------------------------------------------------------------
1310 subroutine vec_and_deriv_test
1311 implicit real*8 (a-h,o-z)
1312 include 'DIMENSIONS'
1313 include 'DIMENSIONS.ZSCOPT'
1314 include 'COMMON.IOUNITS'
1315 include 'COMMON.GEO'
1316 include 'COMMON.VAR'
1317 include 'COMMON.LOCAL'
1318 include 'COMMON.CHAIN'
1319 include 'COMMON.VECTORS'
1320 dimension uyder(3,3,2),uzder(3,3,2)
1321 C Compute the local reference systems. For reference system (i), the
1322 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1323 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1325 if (i.eq.nres-1) then
1326 C Case of the last full residue
1327 C Compute the Z-axis
1328 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1329 costh=dcos(pi-theta(nres))
1330 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1331 c write (iout,*) 'fac',fac,
1332 c & 1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1333 fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1337 C Compute the derivatives of uz
1339 uzder(2,1,1)=-dc_norm(3,i-1)
1340 uzder(3,1,1)= dc_norm(2,i-1)
1341 uzder(1,2,1)= dc_norm(3,i-1)
1343 uzder(3,2,1)=-dc_norm(1,i-1)
1344 uzder(1,3,1)=-dc_norm(2,i-1)
1345 uzder(2,3,1)= dc_norm(1,i-1)
1348 uzder(2,1,2)= dc_norm(3,i)
1349 uzder(3,1,2)=-dc_norm(2,i)
1350 uzder(1,2,2)=-dc_norm(3,i)
1352 uzder(3,2,2)= dc_norm(1,i)
1353 uzder(1,3,2)= dc_norm(2,i)
1354 uzder(2,3,2)=-dc_norm(1,i)
1356 C Compute the Y-axis
1358 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1361 facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1362 & (scalar(dc_norm(1,i-1),dc_norm(1,i-1))**2-
1363 & scalar(dc_norm(1,i),dc_norm(1,i-1))**2))
1365 c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1368 & dc_norm(k,i-1)*scalar(dc_norm(1,i),dc_norm(1,i))
1369 & -scalar(dc_norm(1,i),dc_norm(1,i-1))*dc_norm(k,i)
1372 c write (iout,*) 'facy',facy,
1373 c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1374 facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1376 uy(k,i)=facy*uy(k,i)
1378 C Compute the derivatives of uy
1381 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1382 & -dc_norm(k,i)*dc_norm(j,i-1)
1383 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1385 c uyder(j,j,1)=uyder(j,j,1)-costh
1386 c uyder(j,j,2)=1.0d0+uyder(j,j,2)
1387 uyder(j,j,1)=uyder(j,j,1)
1388 & -scalar(dc_norm(1,i),dc_norm(1,i-1))
1389 uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1395 uygrad(l,k,j,i)=uyder(l,k,j)
1396 uzgrad(l,k,j,i)=uzder(l,k,j)
1400 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1401 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1402 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1403 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1406 C Compute the Z-axis
1407 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1408 costh=dcos(pi-theta(i+2))
1409 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1410 fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1414 C Compute the derivatives of uz
1416 uzder(2,1,1)=-dc_norm(3,i+1)
1417 uzder(3,1,1)= dc_norm(2,i+1)
1418 uzder(1,2,1)= dc_norm(3,i+1)
1420 uzder(3,2,1)=-dc_norm(1,i+1)
1421 uzder(1,3,1)=-dc_norm(2,i+1)
1422 uzder(2,3,1)= dc_norm(1,i+1)
1425 uzder(2,1,2)= dc_norm(3,i)
1426 uzder(3,1,2)=-dc_norm(2,i)
1427 uzder(1,2,2)=-dc_norm(3,i)
1429 uzder(3,2,2)= dc_norm(1,i)
1430 uzder(1,3,2)= dc_norm(2,i)
1431 uzder(2,3,2)=-dc_norm(1,i)
1433 C Compute the Y-axis
1435 facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1436 & (scalar(dc_norm(1,i+1),dc_norm(1,i+1))**2-
1437 & scalar(dc_norm(1,i),dc_norm(1,i+1))**2))
1439 c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1442 & dc_norm(k,i+1)*scalar(dc_norm(1,i),dc_norm(1,i))
1443 & -scalar(dc_norm(1,i),dc_norm(1,i+1))*dc_norm(k,i)
1446 c write (iout,*) 'facy',facy,
1447 c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1448 facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1450 uy(k,i)=facy*uy(k,i)
1452 C Compute the derivatives of uy
1455 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1456 & -dc_norm(k,i)*dc_norm(j,i+1)
1457 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1459 c uyder(j,j,1)=uyder(j,j,1)-costh
1460 c uyder(j,j,2)=1.0d0+uyder(j,j,2)
1461 uyder(j,j,1)=uyder(j,j,1)
1462 & -scalar(dc_norm(1,i),dc_norm(1,i+1))
1463 uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1469 uygrad(l,k,j,i)=uyder(l,k,j)
1470 uzgrad(l,k,j,i)=uzder(l,k,j)
1474 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1475 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1476 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1477 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1484 uygrad(l,k,j,i)=vblinv*uygrad(l,k,j,i)
1485 uzgrad(l,k,j,i)=vblinv*uzgrad(l,k,j,i)
1492 C-----------------------------------------------------------------------------
1493 subroutine check_vecgrad
1494 implicit real*8 (a-h,o-z)
1495 include 'DIMENSIONS'
1496 include 'DIMENSIONS.ZSCOPT'
1497 include 'COMMON.IOUNITS'
1498 include 'COMMON.GEO'
1499 include 'COMMON.VAR'
1500 include 'COMMON.LOCAL'
1501 include 'COMMON.CHAIN'
1502 include 'COMMON.VECTORS'
1503 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
1504 dimension uyt(3,maxres),uzt(3,maxres)
1505 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
1506 double precision delta /1.0d-7/
1509 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
1510 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
1511 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
1512 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
1513 cd & (dc_norm(if90,i),if90=1,3)
1514 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
1515 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
1516 cd write(iout,'(a)')
1522 uygradt(l,k,j,i)=uygrad(l,k,j,i)
1523 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
1536 cd write (iout,*) 'i=',i
1538 erij(k)=dc_norm(k,i)
1542 dc_norm(k,i)=erij(k)
1544 dc_norm(j,i)=dc_norm(j,i)+delta
1545 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
1547 c dc_norm(k,i)=dc_norm(k,i)/fac
1549 c write (iout,*) (dc_norm(k,i),k=1,3)
1550 c write (iout,*) (erij(k),k=1,3)
1553 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
1554 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
1555 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
1556 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
1558 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1559 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
1560 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
1563 dc_norm(k,i)=erij(k)
1566 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1567 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
1568 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
1569 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1570 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
1571 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
1572 cd write (iout,'(a)')
1577 C--------------------------------------------------------------------------
1578 subroutine set_matrices
1579 implicit real*8 (a-h,o-z)
1580 include 'DIMENSIONS'
1581 include 'DIMENSIONS.ZSCOPT'
1582 include 'COMMON.IOUNITS'
1583 include 'COMMON.GEO'
1584 include 'COMMON.VAR'
1585 include 'COMMON.LOCAL'
1586 include 'COMMON.CHAIN'
1587 include 'COMMON.DERIV'
1588 include 'COMMON.INTERACT'
1589 include 'COMMON.CONTACTS'
1590 include 'COMMON.TORSION'
1591 include 'COMMON.VECTORS'
1592 include 'COMMON.FFIELD'
1593 double precision auxvec(2),auxmat(2,2)
1595 C Compute the virtual-bond-torsional-angle dependent quantities needed
1596 C to calculate the el-loc multibody terms of various order.
1599 if (i .lt. nres+1) then
1636 if (i .gt. 3 .and. i .lt. nres+1) then
1637 obrot_der(1,i-2)=-sin1
1638 obrot_der(2,i-2)= cos1
1639 Ugder(1,1,i-2)= sin1
1640 Ugder(1,2,i-2)=-cos1
1641 Ugder(2,1,i-2)=-cos1
1642 Ugder(2,2,i-2)=-sin1
1645 obrot2_der(1,i-2)=-dwasin2
1646 obrot2_der(2,i-2)= dwacos2
1647 Ug2der(1,1,i-2)= dwasin2
1648 Ug2der(1,2,i-2)=-dwacos2
1649 Ug2der(2,1,i-2)=-dwacos2
1650 Ug2der(2,2,i-2)=-dwasin2
1652 obrot_der(1,i-2)=0.0d0
1653 obrot_der(2,i-2)=0.0d0
1654 Ugder(1,1,i-2)=0.0d0
1655 Ugder(1,2,i-2)=0.0d0
1656 Ugder(2,1,i-2)=0.0d0
1657 Ugder(2,2,i-2)=0.0d0
1658 obrot2_der(1,i-2)=0.0d0
1659 obrot2_der(2,i-2)=0.0d0
1660 Ug2der(1,1,i-2)=0.0d0
1661 Ug2der(1,2,i-2)=0.0d0
1662 Ug2der(2,1,i-2)=0.0d0
1663 Ug2der(2,2,i-2)=0.0d0
1665 if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
1666 iti = itortyp(itype(i-2))
1670 if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
1671 iti1 = itortyp(itype(i-1))
1675 cd write (iout,*) '*******i',i,' iti1',iti
1676 cd write (iout,*) 'b1',b1(:,iti)
1677 cd write (iout,*) 'b2',b2(:,iti)
1678 cd write (iout,*) 'Ug',Ug(:,:,i-2)
1679 if (i .gt. iatel_s+2) then
1680 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
1681 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
1682 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
1683 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
1684 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
1685 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
1686 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
1696 DtUg2(l,k,i-2)=0.0d0
1700 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
1701 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
1702 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
1703 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
1704 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
1705 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
1706 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
1708 muder(k,i-2)=Ub2der(k,i-2)
1710 if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
1711 iti1 = itortyp(itype(i-1))
1716 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
1718 C Vectors and matrices dependent on a single virtual-bond dihedral.
1719 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
1720 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
1721 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
1722 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
1723 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
1724 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
1725 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
1726 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
1727 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
1728 cd write (iout,*) 'i',i,' mu ',(mu(k,i-2),k=1,2),
1729 cd & ' mu1',(b1(k,i-2),k=1,2),' mu2',(Ub2(k,i-2),k=1,2)
1731 C Matrices dependent on two consecutive virtual-bond dihedrals.
1732 C The order of matrices is from left to right.
1734 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
1735 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
1736 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
1737 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
1738 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
1739 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
1740 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
1741 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
1744 cd iti = itortyp(itype(i))
1747 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
1748 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
1753 C--------------------------------------------------------------------------
1754 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
1756 C This subroutine calculates the average interaction energy and its gradient
1757 C in the virtual-bond vectors between non-adjacent peptide groups, based on
1758 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
1759 C The potential depends both on the distance of peptide-group centers and on
1760 C the orientation of the CA-CA virtual bonds.
1762 implicit real*8 (a-h,o-z)
1763 include 'DIMENSIONS'
1764 include 'DIMENSIONS.ZSCOPT'
1765 include 'COMMON.CONTROL'
1766 include 'COMMON.IOUNITS'
1767 include 'COMMON.GEO'
1768 include 'COMMON.VAR'
1769 include 'COMMON.LOCAL'
1770 include 'COMMON.CHAIN'
1771 include 'COMMON.DERIV'
1772 include 'COMMON.INTERACT'
1773 include 'COMMON.CONTACTS'
1774 include 'COMMON.TORSION'
1775 include 'COMMON.VECTORS'
1776 include 'COMMON.FFIELD'
1777 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
1778 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
1779 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
1780 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
1781 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1
1782 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
1783 double precision scal_el /0.5d0/
1785 C 13-go grudnia roku pamietnego...
1786 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
1787 & 0.0d0,1.0d0,0.0d0,
1788 & 0.0d0,0.0d0,1.0d0/
1789 cd write(iout,*) 'In EELEC'
1791 cd write(iout,*) 'Type',i
1792 cd write(iout,*) 'B1',B1(:,i)
1793 cd write(iout,*) 'B2',B2(:,i)
1794 cd write(iout,*) 'CC',CC(:,:,i)
1795 cd write(iout,*) 'DD',DD(:,:,i)
1796 cd write(iout,*) 'EE',EE(:,:,i)
1798 cd call check_vecgrad
1800 if (icheckgrad.eq.1) then
1802 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
1804 dc_norm(k,i)=dc(k,i)*fac
1806 c write (iout,*) 'i',i,' fac',fac
1809 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
1810 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
1811 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
1812 cd if (wel_loc.gt.0.0d0) then
1813 if (icheckgrad.eq.1) then
1814 call vec_and_deriv_test
1821 cd write (iout,*) 'i=',i
1823 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
1826 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
1827 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
1840 cd print '(a)','Enter EELEC'
1841 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
1843 gel_loc_loc(i)=0.0d0
1846 do i=iatel_s,iatel_e
1847 if (itel(i).eq.0) goto 1215
1851 dx_normi=dc_norm(1,i)
1852 dy_normi=dc_norm(2,i)
1853 dz_normi=dc_norm(3,i)
1854 xmedi=c(1,i)+0.5d0*dxi
1855 ymedi=c(2,i)+0.5d0*dyi
1856 zmedi=c(3,i)+0.5d0*dzi
1858 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
1859 do j=ielstart(i),ielend(i)
1860 if (itel(j).eq.0) goto 1216
1864 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
1865 aaa=app(iteli,itelj)
1866 bbb=bpp(iteli,itelj)
1867 C Diagnostics only!!!
1873 ael6i=ael6(iteli,itelj)
1874 ael3i=ael3(iteli,itelj)
1878 dx_normj=dc_norm(1,j)
1879 dy_normj=dc_norm(2,j)
1880 dz_normj=dc_norm(3,j)
1881 xj=c(1,j)+0.5D0*dxj-xmedi
1882 yj=c(2,j)+0.5D0*dyj-ymedi
1883 zj=c(3,j)+0.5D0*dzj-zmedi
1884 rij=xj*xj+yj*yj+zj*zj
1890 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
1891 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
1892 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
1893 fac=cosa-3.0D0*cosb*cosg
1895 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
1896 if (j.eq.i+2) ev1=scal_el*ev1
1901 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
1904 c write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
1905 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
1906 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
1909 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
1910 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
1911 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
1912 cd & xmedi,ymedi,zmedi,xj,yj,zj
1914 C Calculate contributions to the Cartesian gradient.
1917 facvdw=-6*rrmij*(ev1+evdwij)
1918 facel=-3*rrmij*(el1+eesij)
1925 * Radial derivatives. First process both termini of the fragment (i,j)
1932 gelc(k,i)=gelc(k,i)+ghalf
1933 gelc(k,j)=gelc(k,j)+ghalf
1936 * Loop over residues i+1 thru j-1.
1940 gelc(l,k)=gelc(l,k)+ggg(l)
1948 gvdwpp(k,i)=gvdwpp(k,i)+ghalf
1949 gvdwpp(k,j)=gvdwpp(k,j)+ghalf
1952 * Loop over residues i+1 thru j-1.
1956 gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
1963 fac=-3*rrmij*(facvdw+facvdw+facel)
1969 * Radial derivatives. First process both termini of the fragment (i,j)
1976 gelc(k,i)=gelc(k,i)+ghalf
1977 gelc(k,j)=gelc(k,j)+ghalf
1980 * Loop over residues i+1 thru j-1.
1984 gelc(l,k)=gelc(l,k)+ggg(l)
1991 ecosa=2.0D0*fac3*fac1+fac4
1994 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
1995 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
1997 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
1998 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2000 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
2001 cd & (dcosg(k),k=1,3)
2003 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
2007 gelc(k,i)=gelc(k,i)+ghalf
2008 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
2009 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2010 gelc(k,j)=gelc(k,j)+ghalf
2011 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
2012 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2016 gelc(l,k)=gelc(l,k)+ggg(l)
2021 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
2022 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
2023 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2025 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
2026 C energy of a peptide unit is assumed in the form of a second-order
2027 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
2028 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
2029 C are computed for EVERY pair of non-contiguous peptide groups.
2031 if (j.lt.nres-1) then
2042 muij(kkk)=mu(k,i)*mu(l,j)
2045 cd write (iout,*) 'EELEC: i',i,' j',j
2046 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
2047 cd write(iout,*) 'muij',muij
2048 ury=scalar(uy(1,i),erij)
2049 urz=scalar(uz(1,i),erij)
2050 vry=scalar(uy(1,j),erij)
2051 vrz=scalar(uz(1,j),erij)
2052 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
2053 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
2054 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
2055 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
2056 C For diagnostics only
2061 fac=dsqrt(-ael6i)*r3ij
2062 cd write (2,*) 'fac=',fac
2063 C For diagnostics only
2069 cd write (iout,'(4i5,4f10.5)')
2070 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
2071 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
2072 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') (uy(k,i),k=1,3),
2073 cd & (uz(k,i),k=1,3),(uy(k,j),k=1,3),(uz(k,j),k=1,3)
2074 cd write (iout,'(4f10.5)')
2075 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
2076 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
2077 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
2078 cd write (iout,'(2i3,9f10.5/)') i,j,
2079 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
2081 C Derivatives of the elements of A in virtual-bond vectors
2082 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
2089 uryg(k,1)=scalar(erder(1,k),uy(1,i))
2090 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
2091 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
2092 urzg(k,1)=scalar(erder(1,k),uz(1,i))
2093 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
2094 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
2095 vryg(k,1)=scalar(erder(1,k),uy(1,j))
2096 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
2097 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
2098 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
2099 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
2100 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
2110 C Compute radial contributions to the gradient
2132 C Add the contributions coming from er
2135 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
2136 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
2137 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
2138 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
2141 C Derivatives in DC(i)
2142 ghalf1=0.5d0*agg(k,1)
2143 ghalf2=0.5d0*agg(k,2)
2144 ghalf3=0.5d0*agg(k,3)
2145 ghalf4=0.5d0*agg(k,4)
2146 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
2147 & -3.0d0*uryg(k,2)*vry)+ghalf1
2148 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
2149 & -3.0d0*uryg(k,2)*vrz)+ghalf2
2150 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
2151 & -3.0d0*urzg(k,2)*vry)+ghalf3
2152 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
2153 & -3.0d0*urzg(k,2)*vrz)+ghalf4
2154 C Derivatives in DC(i+1)
2155 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
2156 & -3.0d0*uryg(k,3)*vry)+agg(k,1)
2157 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
2158 & -3.0d0*uryg(k,3)*vrz)+agg(k,2)
2159 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
2160 & -3.0d0*urzg(k,3)*vry)+agg(k,3)
2161 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
2162 & -3.0d0*urzg(k,3)*vrz)+agg(k,4)
2163 C Derivatives in DC(j)
2164 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
2165 & -3.0d0*vryg(k,2)*ury)+ghalf1
2166 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
2167 & -3.0d0*vrzg(k,2)*ury)+ghalf2
2168 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
2169 & -3.0d0*vryg(k,2)*urz)+ghalf3
2170 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
2171 & -3.0d0*vrzg(k,2)*urz)+ghalf4
2172 C Derivatives in DC(j+1) or DC(nres-1)
2173 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
2174 & -3.0d0*vryg(k,3)*ury)
2175 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
2176 & -3.0d0*vrzg(k,3)*ury)
2177 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
2178 & -3.0d0*vryg(k,3)*urz)
2179 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
2180 & -3.0d0*vrzg(k,3)*urz)
2185 C Derivatives in DC(i+1)
2186 cd aggi1(k,1)=agg(k,1)
2187 cd aggi1(k,2)=agg(k,2)
2188 cd aggi1(k,3)=agg(k,3)
2189 cd aggi1(k,4)=agg(k,4)
2190 C Derivatives in DC(j)
2195 C Derivatives in DC(j+1)
2200 if (j.eq.nres-1 .and. i.lt.j-2) then
2202 aggj1(k,l)=aggj1(k,l)+agg(k,l)
2203 cd aggj1(k,l)=agg(k,l)
2209 C Check the loc-el terms by numerical integration
2219 aggi(k,l)=-aggi(k,l)
2220 aggi1(k,l)=-aggi1(k,l)
2221 aggj(k,l)=-aggj(k,l)
2222 aggj1(k,l)=-aggj1(k,l)
2225 if (j.lt.nres-1) then
2231 aggi(k,l)=-aggi(k,l)
2232 aggi1(k,l)=-aggi1(k,l)
2233 aggj(k,l)=-aggj(k,l)
2234 aggj1(k,l)=-aggj1(k,l)
2245 aggi(k,l)=-aggi(k,l)
2246 aggi1(k,l)=-aggi1(k,l)
2247 aggj(k,l)=-aggj(k,l)
2248 aggj1(k,l)=-aggj1(k,l)
2254 IF (wel_loc.gt.0.0d0) THEN
2255 C Contribution to the local-electrostatic energy coming from the i-j pair
2256 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
2258 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
2259 cd write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
2260 eel_loc=eel_loc+eel_loc_ij
2261 C Partial derivatives in virtual-bond dihedral angles gamma
2264 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
2265 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
2266 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
2267 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
2268 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
2269 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
2270 cd call checkint3(i,j,mu1,mu2,a22,a23,a32,a33,acipa,eel_loc_ij)
2271 cd write(iout,*) 'agg ',agg
2272 cd write(iout,*) 'aggi ',aggi
2273 cd write(iout,*) 'aggi1',aggi1
2274 cd write(iout,*) 'aggj ',aggj
2275 cd write(iout,*) 'aggj1',aggj1
2277 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
2279 ggg(l)=agg(l,1)*muij(1)+
2280 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
2284 gel_loc(l,k)=gel_loc(l,k)+ggg(l)
2287 C Remaining derivatives of eello
2289 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
2290 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
2291 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
2292 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
2293 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
2294 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
2295 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
2296 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
2300 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
2301 C Contributions from turns
2306 call eturn34(i,j,eello_turn3,eello_turn4)
2308 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
2309 if (j.gt.i+1 .and. num_conti.le.maxconts) then
2311 C Calculate the contact function. The ith column of the array JCONT will
2312 C contain the numbers of atoms that make contacts with the atom I (of numbers
2313 C greater than I). The arrays FACONT and GACONT will contain the values of
2314 C the contact function and its derivative.
2315 c r0ij=1.02D0*rpp(iteli,itelj)
2316 c r0ij=1.11D0*rpp(iteli,itelj)
2317 r0ij=2.20D0*rpp(iteli,itelj)
2318 c r0ij=1.55D0*rpp(iteli,itelj)
2319 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
2320 if (fcont.gt.0.0D0) then
2321 num_conti=num_conti+1
2322 if (num_conti.gt.maxconts) then
2323 write (iout,*) 'WARNING - max. # of contacts exceeded;',
2324 & ' will skip next contacts for this conf.'
2326 jcont_hb(num_conti,i)=j
2327 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
2328 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2329 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
2331 d_cont(num_conti,i)=rij
2332 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
2333 C --- Electrostatic-interaction matrix ---
2334 a_chuj(1,1,num_conti,i)=a22
2335 a_chuj(1,2,num_conti,i)=a23
2336 a_chuj(2,1,num_conti,i)=a32
2337 a_chuj(2,2,num_conti,i)=a33
2338 C --- Gradient of rij
2340 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
2343 c a_chuj(1,1,num_conti,i)=-0.61d0
2344 c a_chuj(1,2,num_conti,i)= 0.4d0
2345 c a_chuj(2,1,num_conti,i)= 0.65d0
2346 c a_chuj(2,2,num_conti,i)= 0.50d0
2347 c else if (i.eq.2) then
2348 c a_chuj(1,1,num_conti,i)= 0.0d0
2349 c a_chuj(1,2,num_conti,i)= 0.0d0
2350 c a_chuj(2,1,num_conti,i)= 0.0d0
2351 c a_chuj(2,2,num_conti,i)= 0.0d0
2353 C --- and its gradients
2354 cd write (iout,*) 'i',i,' j',j
2356 cd write (iout,*) 'iii 1 kkk',kkk
2357 cd write (iout,*) agg(kkk,:)
2360 cd write (iout,*) 'iii 2 kkk',kkk
2361 cd write (iout,*) aggi(kkk,:)
2364 cd write (iout,*) 'iii 3 kkk',kkk
2365 cd write (iout,*) aggi1(kkk,:)
2368 cd write (iout,*) 'iii 4 kkk',kkk
2369 cd write (iout,*) aggj(kkk,:)
2372 cd write (iout,*) 'iii 5 kkk',kkk
2373 cd write (iout,*) aggj1(kkk,:)
2380 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
2381 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
2382 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
2383 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
2384 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
2386 c a_chuj_der(k,l,m,mm,num_conti,i)=0.0d0
2392 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
2393 C Calculate contact energies
2395 wij=cosa-3.0D0*cosb*cosg
2398 c fac3=dsqrt(-ael6i)/r0ij**3
2399 fac3=dsqrt(-ael6i)*r3ij
2400 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
2401 ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
2403 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
2404 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
2405 C Diagnostics. Comment out or remove after debugging!
2406 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
2407 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
2408 c ees0m(num_conti,i)=0.0D0
2410 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
2411 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
2412 facont_hb(num_conti,i)=fcont
2414 C Angular derivatives of the contact function
2415 ees0pij1=fac3/ees0pij
2416 ees0mij1=fac3/ees0mij
2417 fac3p=-3.0D0*fac3*rrmij
2418 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
2419 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
2421 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
2422 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
2423 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
2424 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
2425 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
2426 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
2427 ecosap=ecosa1+ecosa2
2428 ecosbp=ecosb1+ecosb2
2429 ecosgp=ecosg1+ecosg2
2430 ecosam=ecosa1-ecosa2
2431 ecosbm=ecosb1-ecosb2
2432 ecosgm=ecosg1-ecosg2
2441 fprimcont=fprimcont/rij
2442 cd facont_hb(num_conti,i)=1.0D0
2443 C Following line is for diagnostics.
2446 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
2447 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2450 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
2451 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
2453 gggp(1)=gggp(1)+ees0pijp*xj
2454 gggp(2)=gggp(2)+ees0pijp*yj
2455 gggp(3)=gggp(3)+ees0pijp*zj
2456 gggm(1)=gggm(1)+ees0mijp*xj
2457 gggm(2)=gggm(2)+ees0mijp*yj
2458 gggm(3)=gggm(3)+ees0mijp*zj
2459 C Derivatives due to the contact function
2460 gacont_hbr(1,num_conti,i)=fprimcont*xj
2461 gacont_hbr(2,num_conti,i)=fprimcont*yj
2462 gacont_hbr(3,num_conti,i)=fprimcont*zj
2464 ghalfp=0.5D0*gggp(k)
2465 ghalfm=0.5D0*gggm(k)
2466 gacontp_hb1(k,num_conti,i)=ghalfp
2467 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
2468 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2469 gacontp_hb2(k,num_conti,i)=ghalfp
2470 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
2471 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2472 gacontp_hb3(k,num_conti,i)=gggp(k)
2473 gacontm_hb1(k,num_conti,i)=ghalfm
2474 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
2475 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2476 gacontm_hb2(k,num_conti,i)=ghalfm
2477 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
2478 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2479 gacontm_hb3(k,num_conti,i)=gggm(k)
2482 C Diagnostics. Comment out or remove after debugging!
2484 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
2485 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
2486 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
2487 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
2488 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
2489 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
2492 endif ! num_conti.le.maxconts
2497 num_cont_hb(i)=num_conti
2501 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
2502 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
2504 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
2505 ccc eel_loc=eel_loc+eello_turn3
2508 C-----------------------------------------------------------------------------
2509 subroutine eturn34(i,j,eello_turn3,eello_turn4)
2510 C Third- and fourth-order contributions from turns
2511 implicit real*8 (a-h,o-z)
2512 include 'DIMENSIONS'
2513 include 'DIMENSIONS.ZSCOPT'
2514 include 'COMMON.IOUNITS'
2515 include 'COMMON.GEO'
2516 include 'COMMON.VAR'
2517 include 'COMMON.LOCAL'
2518 include 'COMMON.CHAIN'
2519 include 'COMMON.DERIV'
2520 include 'COMMON.INTERACT'
2521 include 'COMMON.CONTACTS'
2522 include 'COMMON.TORSION'
2523 include 'COMMON.VECTORS'
2524 include 'COMMON.FFIELD'
2526 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
2527 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
2528 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
2529 double precision agg(3,4),aggi(3,4),aggi1(3,4),
2530 & aggj(3,4),aggj1(3,4),a_temp(2,2)
2531 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
2533 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2535 C Third-order contributions
2542 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2543 cd call checkint_turn3(i,a_temp,eello_turn3_num)
2544 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
2545 call transpose2(auxmat(1,1),auxmat1(1,1))
2546 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2547 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
2548 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
2549 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
2550 cd & ' eello_turn3_num',4*eello_turn3_num
2552 C Derivatives in gamma(i)
2553 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
2554 call transpose2(auxmat2(1,1),pizda(1,1))
2555 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2556 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
2557 C Derivatives in gamma(i+1)
2558 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
2559 call transpose2(auxmat2(1,1),pizda(1,1))
2560 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2561 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
2562 & +0.5d0*(pizda(1,1)+pizda(2,2))
2563 C Cartesian derivatives
2565 a_temp(1,1)=aggi(l,1)
2566 a_temp(1,2)=aggi(l,2)
2567 a_temp(2,1)=aggi(l,3)
2568 a_temp(2,2)=aggi(l,4)
2569 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2570 gcorr3_turn(l,i)=gcorr3_turn(l,i)
2571 & +0.5d0*(pizda(1,1)+pizda(2,2))
2572 a_temp(1,1)=aggi1(l,1)
2573 a_temp(1,2)=aggi1(l,2)
2574 a_temp(2,1)=aggi1(l,3)
2575 a_temp(2,2)=aggi1(l,4)
2576 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2577 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
2578 & +0.5d0*(pizda(1,1)+pizda(2,2))
2579 a_temp(1,1)=aggj(l,1)
2580 a_temp(1,2)=aggj(l,2)
2581 a_temp(2,1)=aggj(l,3)
2582 a_temp(2,2)=aggj(l,4)
2583 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2584 gcorr3_turn(l,j)=gcorr3_turn(l,j)
2585 & +0.5d0*(pizda(1,1)+pizda(2,2))
2586 a_temp(1,1)=aggj1(l,1)
2587 a_temp(1,2)=aggj1(l,2)
2588 a_temp(2,1)=aggj1(l,3)
2589 a_temp(2,2)=aggj1(l,4)
2590 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2591 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
2592 & +0.5d0*(pizda(1,1)+pizda(2,2))
2595 else if (j.eq.i+3) then
2596 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2598 C Fourth-order contributions
2606 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2607 cd call checkint_turn4(i,a_temp,eello_turn4_num)
2608 iti1=itortyp(itype(i+1))
2609 iti2=itortyp(itype(i+2))
2610 iti3=itortyp(itype(i+3))
2611 call transpose2(EUg(1,1,i+1),e1t(1,1))
2612 call transpose2(Eug(1,1,i+2),e2t(1,1))
2613 call transpose2(Eug(1,1,i+3),e3t(1,1))
2614 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2615 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2616 s1=scalar2(b1(1,iti2),auxvec(1))
2617 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2618 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2619 s2=scalar2(b1(1,iti1),auxvec(1))
2620 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2621 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2622 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2623 eello_turn4=eello_turn4-(s1+s2+s3)
2624 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
2625 cd & ' eello_turn4_num',8*eello_turn4_num
2626 C Derivatives in gamma(i)
2628 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
2629 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
2630 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
2631 s1=scalar2(b1(1,iti2),auxvec(1))
2632 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
2633 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2634 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
2635 C Derivatives in gamma(i+1)
2636 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
2637 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
2638 s2=scalar2(b1(1,iti1),auxvec(1))
2639 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
2640 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2641 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2642 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
2643 C Derivatives in gamma(i+2)
2644 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
2645 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
2646 s1=scalar2(b1(1,iti2),auxvec(1))
2647 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
2648 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
2649 s2=scalar2(b1(1,iti1),auxvec(1))
2650 call matmat2(auxmat(1,1),e2t(1,1),auxmat(1,1))
2651 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2652 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2653 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
2654 C Cartesian derivatives
2655 C Derivatives of this turn contributions in DC(i+2)
2656 if (j.lt.nres-1) then
2658 a_temp(1,1)=agg(l,1)
2659 a_temp(1,2)=agg(l,2)
2660 a_temp(2,1)=agg(l,3)
2661 a_temp(2,2)=agg(l,4)
2662 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2663 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2664 s1=scalar2(b1(1,iti2),auxvec(1))
2665 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2666 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2667 s2=scalar2(b1(1,iti1),auxvec(1))
2668 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2669 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2670 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2672 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
2675 C Remaining derivatives of this turn contribution
2677 a_temp(1,1)=aggi(l,1)
2678 a_temp(1,2)=aggi(l,2)
2679 a_temp(2,1)=aggi(l,3)
2680 a_temp(2,2)=aggi(l,4)
2681 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2682 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2683 s1=scalar2(b1(1,iti2),auxvec(1))
2684 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2685 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2686 s2=scalar2(b1(1,iti1),auxvec(1))
2687 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2688 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2689 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2690 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
2691 a_temp(1,1)=aggi1(l,1)
2692 a_temp(1,2)=aggi1(l,2)
2693 a_temp(2,1)=aggi1(l,3)
2694 a_temp(2,2)=aggi1(l,4)
2695 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2696 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2697 s1=scalar2(b1(1,iti2),auxvec(1))
2698 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2699 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2700 s2=scalar2(b1(1,iti1),auxvec(1))
2701 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2702 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2703 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2704 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
2705 a_temp(1,1)=aggj(l,1)
2706 a_temp(1,2)=aggj(l,2)
2707 a_temp(2,1)=aggj(l,3)
2708 a_temp(2,2)=aggj(l,4)
2709 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2710 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2711 s1=scalar2(b1(1,iti2),auxvec(1))
2712 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2713 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2714 s2=scalar2(b1(1,iti1),auxvec(1))
2715 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2716 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2717 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2718 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
2719 a_temp(1,1)=aggj1(l,1)
2720 a_temp(1,2)=aggj1(l,2)
2721 a_temp(2,1)=aggj1(l,3)
2722 a_temp(2,2)=aggj1(l,4)
2723 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2724 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2725 s1=scalar2(b1(1,iti2),auxvec(1))
2726 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2727 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2728 s2=scalar2(b1(1,iti1),auxvec(1))
2729 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2730 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2731 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2732 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
2738 C-----------------------------------------------------------------------------
2739 subroutine vecpr(u,v,w)
2740 implicit real*8(a-h,o-z)
2741 dimension u(3),v(3),w(3)
2742 w(1)=u(2)*v(3)-u(3)*v(2)
2743 w(2)=-u(1)*v(3)+u(3)*v(1)
2744 w(3)=u(1)*v(2)-u(2)*v(1)
2747 C-----------------------------------------------------------------------------
2748 subroutine unormderiv(u,ugrad,unorm,ungrad)
2749 C This subroutine computes the derivatives of a normalized vector u, given
2750 C the derivatives computed without normalization conditions, ugrad. Returns
2753 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
2754 double precision vec(3)
2755 double precision scalar
2757 c write (2,*) 'ugrad',ugrad
2760 vec(i)=scalar(ugrad(1,i),u(1))
2762 c write (2,*) 'vec',vec
2765 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
2768 c write (2,*) 'ungrad',ungrad
2771 C-----------------------------------------------------------------------------
2772 subroutine escp(evdw2,evdw2_14)
2774 C This subroutine calculates the excluded-volume interaction energy between
2775 C peptide-group centers and side chains and its gradient in virtual-bond and
2776 C side-chain vectors.
2778 implicit real*8 (a-h,o-z)
2779 include 'DIMENSIONS'
2780 include 'DIMENSIONS.ZSCOPT'
2781 include 'COMMON.GEO'
2782 include 'COMMON.VAR'
2783 include 'COMMON.LOCAL'
2784 include 'COMMON.CHAIN'
2785 include 'COMMON.DERIV'
2786 include 'COMMON.INTERACT'
2787 include 'COMMON.FFIELD'
2788 include 'COMMON.IOUNITS'
2792 cd print '(a)','Enter ESCP'
2793 c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
2794 c & ' scal14',scal14
2795 do i=iatscp_s,iatscp_e
2797 c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
2798 c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
2799 if (iteli.eq.0) goto 1225
2800 xi=0.5D0*(c(1,i)+c(1,i+1))
2801 yi=0.5D0*(c(2,i)+c(2,i+1))
2802 zi=0.5D0*(c(3,i)+c(3,i+1))
2804 do iint=1,nscp_gr(i)
2806 do j=iscpstart(i,iint),iscpend(i,iint)
2808 C Uncomment following three lines for SC-p interactions
2812 C Uncomment following three lines for Ca-p interactions
2816 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
2818 e1=fac*fac*aad(itypj,iteli)
2819 e2=fac*bad(itypj,iteli)
2820 if (iabs(j-i) .le. 2) then
2823 evdw2_14=evdw2_14+e1+e2
2826 c write (iout,*) i,j,evdwij
2830 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
2832 fac=-(evdwij+e1)*rrij
2837 cd write (iout,*) 'j<i'
2838 C Uncomment following three lines for SC-p interactions
2840 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
2843 cd write (iout,*) 'j>i'
2846 C Uncomment following line for SC-p interactions
2847 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
2851 gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
2855 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
2856 cd write (iout,*) ggg(1),ggg(2),ggg(3)
2859 gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
2869 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
2870 gradx_scp(j,i)=expon*gradx_scp(j,i)
2873 C******************************************************************************
2877 C To save time the factor EXPON has been extracted from ALL components
2878 C of GVDWC and GRADX. Remember to multiply them by this factor before further
2881 C******************************************************************************
2884 C--------------------------------------------------------------------------
2885 subroutine edis(ehpb)
2887 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
2889 implicit real*8 (a-h,o-z)
2890 include 'DIMENSIONS'
2891 include 'COMMON.SBRIDGE'
2892 include 'COMMON.CHAIN'
2893 include 'COMMON.DERIV'
2894 include 'COMMON.VAR'
2895 include 'COMMON.INTERACT'
2896 include 'COMMON.IOUNITS'
2899 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
2900 cd write(iout,*)'link_start=',link_start,' link_end=',link_end
2901 if (link_end.eq.0) return
2902 do i=link_start,link_end
2903 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
2904 C CA-CA distance used in regularization of structure.
2907 C iii and jjj point to the residues for which the distance is assigned.
2908 if (ii.gt.nres) then
2915 c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
2916 c & dhpb(i),dhpb1(i),forcon(i)
2917 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
2918 C distance and angle dependent SS bond potential.
2919 if (.not.dyn_ss .and. i.le.nss) then
2920 C 15/02/13 CC dynamic SSbond - additional check
2921 if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
2922 call ssbond_ene(iii,jjj,eij)
2925 cd write (iout,*) "eij",eij
2926 else if (ii.gt.nres .and. jj.gt.nres) then
2927 c Restraints from contact prediction
2929 if (dhpb1(i).gt.0.0d0) then
2930 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2931 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
2932 c write (iout,*) "beta nmr",
2933 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2937 C Get the force constant corresponding to this distance.
2939 C Calculate the contribution to energy.
2940 ehpb=ehpb+waga*rdis*rdis
2941 c write (iout,*) "beta reg",dd,waga*rdis*rdis
2943 C Evaluate gradient.
2948 ggg(j)=fac*(c(j,jj)-c(j,ii))
2951 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2952 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2955 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
2956 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
2959 C Calculate the distance between the two points and its difference from the
2962 if (dhpb1(i).gt.0.0d0) then
2963 ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2964 fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
2965 c write (iout,*) "alph nmr",
2966 c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
2969 C Get the force constant corresponding to this distance.
2971 C Calculate the contribution to energy.
2972 ehpb=ehpb+waga*rdis*rdis
2973 c write (iout,*) "alpha reg",dd,waga*rdis*rdis
2975 C Evaluate gradient.
2979 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
2980 cd & ' waga=',waga,' fac=',fac
2982 ggg(j)=fac*(c(j,jj)-c(j,ii))
2984 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
2985 C If this is a SC-SC distance, we need to calculate the contributions to the
2986 C Cartesian gradient in the SC vectors (ghpbx).
2989 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2990 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2994 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
2995 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
3002 C--------------------------------------------------------------------------
3003 subroutine ssbond_ene(i,j,eij)
3005 C Calculate the distance and angle dependent SS-bond potential energy
3006 C using a free-energy function derived based on RHF/6-31G** ab initio
3007 C calculations of diethyl disulfide.
3009 C A. Liwo and U. Kozlowska, 11/24/03
3011 implicit real*8 (a-h,o-z)
3012 include 'DIMENSIONS'
3013 include 'DIMENSIONS.ZSCOPT'
3014 include 'COMMON.SBRIDGE'
3015 include 'COMMON.CHAIN'
3016 include 'COMMON.DERIV'
3017 include 'COMMON.LOCAL'
3018 include 'COMMON.INTERACT'
3019 include 'COMMON.VAR'
3020 include 'COMMON.IOUNITS'
3021 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
3026 dxi=dc_norm(1,nres+i)
3027 dyi=dc_norm(2,nres+i)
3028 dzi=dc_norm(3,nres+i)
3029 dsci_inv=dsc_inv(itypi)
3031 dscj_inv=dsc_inv(itypj)
3035 dxj=dc_norm(1,nres+j)
3036 dyj=dc_norm(2,nres+j)
3037 dzj=dc_norm(3,nres+j)
3038 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
3043 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
3044 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
3045 om12=dxi*dxj+dyi*dyj+dzi*dzj
3047 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
3048 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
3054 deltat12=om2-om1+2.0d0
3056 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
3057 & +akct*deltad*deltat12+ebr
3058 c & +akct*deltad*deltat12
3059 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
3060 write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
3061 & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
3062 & " deltat12",deltat12," eij",eij,"ebr",ebr
3063 ed=2*akcm*deltad+akct*deltat12
3065 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
3066 eom1=-2*akth*deltat1-pom1-om2*pom2
3067 eom2= 2*akth*deltat2+pom1-om1*pom2
3070 gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
3073 ghpbx(k,i)=ghpbx(k,i)-gg(k)
3074 & +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
3075 ghpbx(k,j)=ghpbx(k,j)+gg(k)
3076 & +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
3079 C Calculate the components of the gradient in DC and X
3083 ghpbc(l,k)=ghpbc(l,k)+gg(l)
3088 C--------------------------------------------------------------------------
3089 subroutine ebond(estr)
3091 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
3093 implicit real*8 (a-h,o-z)
3094 include 'DIMENSIONS'
3095 include 'DIMENSIONS.ZSCOPT'
3096 include 'COMMON.LOCAL'
3097 include 'COMMON.GEO'
3098 include 'COMMON.INTERACT'
3099 include 'COMMON.DERIV'
3100 include 'COMMON.VAR'
3101 include 'COMMON.CHAIN'
3102 include 'COMMON.IOUNITS'
3103 include 'COMMON.NAMES'
3104 include 'COMMON.FFIELD'
3105 include 'COMMON.CONTROL'
3106 double precision u(3),ud(3)
3107 logical :: lprn=.false.
3110 diff = vbld(i)-vbldp0
3111 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
3114 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
3119 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
3126 diff=vbld(i+nres)-vbldsc0(1,iti)
3128 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3129 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
3132 & write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3133 & AKSC(1,iti),AKSC(1,iti)*diff*diff
3134 >>>>>>> aee20d3590dc2913e3a9a4308ce5da7787993a66
3135 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
3137 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
3141 diff=vbld(i+nres)-vbldsc0(j,iti)
3142 ud(j)=aksc(j,iti)*diff
3143 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
3157 uprod2=uprod2*u(k)*u(k)
3161 usumsqder=usumsqder+ud(j)*uprod2
3164 & write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
3165 & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
3166 estr=estr+uprod/usum
3168 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
3176 C--------------------------------------------------------------------------
3177 subroutine ebend(etheta)
3179 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3180 C angles gamma and its derivatives in consecutive thetas and gammas.
3182 implicit real*8 (a-h,o-z)
3183 include 'DIMENSIONS'
3184 include 'DIMENSIONS.ZSCOPT'
3185 include 'COMMON.LOCAL'
3186 include 'COMMON.GEO'
3187 include 'COMMON.INTERACT'
3188 include 'COMMON.DERIV'
3189 include 'COMMON.VAR'
3190 include 'COMMON.CHAIN'
3191 include 'COMMON.IOUNITS'
3192 include 'COMMON.NAMES'
3193 include 'COMMON.FFIELD'
3194 common /calcthet/ term1,term2,termm,diffak,ratak,
3195 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3196 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3197 double precision y(2),z(2)
3199 time11=dexp(-2*time)
3202 c write (iout,*) "nres",nres
3203 c write (*,'(a,i2)') 'EBEND ICG=',icg
3204 c write (iout,*) ithet_start,ithet_end
3205 do i=ithet_start,ithet_end
3206 C Zero the energy function and its derivative at 0 or pi.
3207 call splinthet(theta(i),0.5d0*delta,ss,ssd)
3209 c if (i.gt.ithet_start .and.
3210 c & (itel(i-1).eq.0 .or. itel(i-2).eq.0)) goto 1215
3211 c if (i.gt.3 .and. (i.le.4 .or. itel(i-3).ne.0)) then
3219 c if (i.lt.nres .and. itel(i).ne.0) then
3231 call proc_proc(phii,icrc)
3232 if (icrc.eq.1) phii=150.0
3246 call proc_proc(phii1,icrc)
3247 if (icrc.eq.1) phii1=150.0
3259 C Calculate the "mean" value of theta from the part of the distribution
3260 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
3261 C In following comments this theta will be referred to as t_c.
3262 thet_pred_mean=0.0d0
3266 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
3268 c write (iout,*) "thet_pred_mean",thet_pred_mean
3269 dthett=thet_pred_mean*ssd
3270 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
3271 c write (iout,*) "thet_pred_mean",thet_pred_mean
3272 C Derivatives of the "mean" values in gamma1 and gamma2.
3273 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
3274 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
3275 if (theta(i).gt.pi-delta) then
3276 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
3278 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
3279 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3280 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
3282 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
3284 else if (theta(i).lt.delta) then
3285 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
3286 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3287 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
3289 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
3290 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
3293 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
3296 etheta=etheta+ethetai
3297 c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
3298 c & rad2deg*phii,rad2deg*phii1,ethetai
3299 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
3300 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
3301 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
3304 C Ufff.... We've done all this!!!
3307 C---------------------------------------------------------------------------
3308 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
3310 implicit real*8 (a-h,o-z)
3311 include 'DIMENSIONS'
3312 include 'COMMON.LOCAL'
3313 include 'COMMON.IOUNITS'
3314 common /calcthet/ term1,term2,termm,diffak,ratak,
3315 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3316 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3317 C Calculate the contributions to both Gaussian lobes.
3318 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
3319 C The "polynomial part" of the "standard deviation" of this part of
3323 sig=sig*thet_pred_mean+polthet(j,it)
3325 C Derivative of the "interior part" of the "standard deviation of the"
3326 C gamma-dependent Gaussian lobe in t_c.
3327 sigtc=3*polthet(3,it)
3329 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
3332 C Set the parameters of both Gaussian lobes of the distribution.
3333 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
3334 fac=sig*sig+sigc0(it)
3337 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
3338 sigsqtc=-4.0D0*sigcsq*sigtc
3339 c print *,i,sig,sigtc,sigsqtc
3340 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
3341 sigtc=-sigtc/(fac*fac)
3342 C Following variable is sigma(t_c)**(-2)
3343 sigcsq=sigcsq*sigcsq
3345 sig0inv=1.0D0/sig0i**2
3346 delthec=thetai-thet_pred_mean
3347 delthe0=thetai-theta0i
3348 term1=-0.5D0*sigcsq*delthec*delthec
3349 term2=-0.5D0*sig0inv*delthe0*delthe0
3350 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
3351 C NaNs in taking the logarithm. We extract the largest exponent which is added
3352 C to the energy (this being the log of the distribution) at the end of energy
3353 C term evaluation for this virtual-bond angle.
3354 if (term1.gt.term2) then
3356 term2=dexp(term2-termm)
3360 term1=dexp(term1-termm)
3363 C The ratio between the gamma-independent and gamma-dependent lobes of
3364 C the distribution is a Gaussian function of thet_pred_mean too.
3365 diffak=gthet(2,it)-thet_pred_mean
3366 ratak=diffak/gthet(3,it)**2
3367 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
3368 C Let's differentiate it in thet_pred_mean NOW.
3370 C Now put together the distribution terms to make complete distribution.
3371 termexp=term1+ak*term2
3372 termpre=sigc+ak*sig0i
3373 C Contribution of the bending energy from this theta is just the -log of
3374 C the sum of the contributions from the two lobes and the pre-exponential
3375 C factor. Simple enough, isn't it?
3376 ethetai=(-dlog(termexp)-termm+dlog(termpre))
3377 C NOW the derivatives!!!
3378 C 6/6/97 Take into account the deformation.
3379 E_theta=(delthec*sigcsq*term1
3380 & +ak*delthe0*sig0inv*term2)/termexp
3381 E_tc=((sigtc+aktc*sig0i)/termpre
3382 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
3383 & aktc*term2)/termexp)
3386 c-----------------------------------------------------------------------------
3387 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
3388 implicit real*8 (a-h,o-z)
3389 include 'DIMENSIONS'
3390 include 'COMMON.LOCAL'
3391 include 'COMMON.IOUNITS'
3392 common /calcthet/ term1,term2,termm,diffak,ratak,
3393 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3394 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3395 delthec=thetai-thet_pred_mean
3396 delthe0=thetai-theta0i
3397 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
3398 t3 = thetai-thet_pred_mean
3402 t14 = t12+t6*sigsqtc
3404 t21 = thetai-theta0i
3410 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
3411 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
3412 & *(-t12*t9-ak*sig0inv*t27)
3416 C--------------------------------------------------------------------------
3417 subroutine ebend(etheta)
3419 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3420 C angles gamma and its derivatives in consecutive thetas and gammas.
3421 C ab initio-derived potentials from
3422 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
3424 implicit real*8 (a-h,o-z)
3425 include 'DIMENSIONS'
3426 include 'DIMENSIONS.ZSCOPT'
3427 include 'COMMON.LOCAL'
3428 include 'COMMON.GEO'
3429 include 'COMMON.INTERACT'
3430 include 'COMMON.DERIV'
3431 include 'COMMON.VAR'
3432 include 'COMMON.CHAIN'
3433 include 'COMMON.IOUNITS'
3434 include 'COMMON.NAMES'
3435 include 'COMMON.FFIELD'
3436 include 'COMMON.CONTROL'
3437 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
3438 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
3439 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
3440 & sinph1ph2(maxdouble,maxdouble)
3441 logical lprn /.false./, lprn1 /.false./
3443 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
3444 do i=ithet_start,ithet_end
3448 theti2=0.5d0*theta(i)
3449 ityp2=ithetyp(itype(i-1))
3451 coskt(k)=dcos(k*theti2)
3452 sinkt(k)=dsin(k*theti2)
3457 if (phii.ne.phii) phii=150.0
3461 ityp1=ithetyp(itype(i-2))
3463 cosph1(k)=dcos(k*phii)
3464 sinph1(k)=dsin(k*phii)
3477 if (phii1.ne.phii1) phii1=150.0
3482 ityp3=ithetyp(itype(i))
3484 cosph2(k)=dcos(k*phii1)
3485 sinph2(k)=dsin(k*phii1)
3495 c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
3496 c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
3498 ethetai=aa0thet(ityp1,ityp2,ityp3)
3501 ccl=cosph1(l)*cosph2(k-l)
3502 ssl=sinph1(l)*sinph2(k-l)
3503 scl=sinph1(l)*cosph2(k-l)
3504 csl=cosph1(l)*sinph2(k-l)
3505 cosph1ph2(l,k)=ccl-ssl
3506 cosph1ph2(k,l)=ccl+ssl
3507 sinph1ph2(l,k)=scl+csl
3508 sinph1ph2(k,l)=scl-csl
3512 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
3513 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
3514 write (iout,*) "coskt and sinkt"
3516 write (iout,*) k,coskt(k),sinkt(k)
3520 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
3521 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
3524 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
3525 & " ethetai",ethetai
3528 write (iout,*) "cosph and sinph"
3530 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
3532 write (iout,*) "cosph1ph2 and sinph2ph2"
3535 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
3536 & sinph1ph2(l,k),sinph1ph2(k,l)
3539 write(iout,*) "ethetai",ethetai
3543 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
3544 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
3545 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
3546 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
3547 ethetai=ethetai+sinkt(m)*aux
3548 dethetai=dethetai+0.5d0*m*aux*coskt(m)
3549 dephii=dephii+k*sinkt(m)*(
3550 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
3551 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
3552 dephii1=dephii1+k*sinkt(m)*(
3553 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
3554 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
3556 & write (iout,*) "m",m," k",k," bbthet",
3557 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
3558 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
3559 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
3560 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3564 & write(iout,*) "ethetai",ethetai
3568 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3569 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
3570 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3571 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
3572 ethetai=ethetai+sinkt(m)*aux
3573 dethetai=dethetai+0.5d0*m*coskt(m)*aux
3574 dephii=dephii+l*sinkt(m)*(
3575 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
3576 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3577 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3578 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3579 dephii1=dephii1+(k-l)*sinkt(m)*(
3580 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3581 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3582 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
3583 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3585 write (iout,*) "m",m," k",k," l",l," ffthet",
3586 & ffthet(l,k,m,ityp1,ityp2,ityp3),
3587 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
3588 & ggthet(l,k,m,ityp1,ityp2,ityp3),
3589 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3590 write (iout,*) cosph1ph2(l,k)*sinkt(m),
3591 & cosph1ph2(k,l)*sinkt(m),
3592 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
3598 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
3599 & i,theta(i)*rad2deg,phii*rad2deg,
3600 & phii1*rad2deg,ethetai
3601 etheta=etheta+ethetai
3602 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3603 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3604 gloc(nphi+i-2,icg)=wang*dethetai
3610 c-----------------------------------------------------------------------------
3611 subroutine esc(escloc)
3612 C Calculate the local energy of a side chain and its derivatives in the
3613 C corresponding virtual-bond valence angles THETA and the spherical angles
3615 implicit real*8 (a-h,o-z)
3616 include 'DIMENSIONS'
3617 include 'DIMENSIONS.ZSCOPT'
3618 include 'COMMON.GEO'
3619 include 'COMMON.LOCAL'
3620 include 'COMMON.VAR'
3621 include 'COMMON.INTERACT'
3622 include 'COMMON.DERIV'
3623 include 'COMMON.CHAIN'
3624 include 'COMMON.IOUNITS'
3625 include 'COMMON.NAMES'
3626 include 'COMMON.FFIELD'
3627 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3628 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
3629 common /sccalc/ time11,time12,time112,theti,it,nlobit
3632 c write (iout,'(a)') 'ESC'
3633 do i=loc_start,loc_end
3635 if (it.eq.10) goto 1
3637 c print *,'i=',i,' it=',it,' nlobit=',nlobit
3638 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3639 theti=theta(i+1)-pipol
3643 c write (iout,*) "i",i," x",x(1),x(2),x(3)
3645 if (x(2).gt.pi-delta) then
3649 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3651 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3652 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3654 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3655 & ddersc0(1),dersc(1))
3656 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3657 & ddersc0(3),dersc(3))
3659 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3661 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3662 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3663 & dersc0(2),esclocbi,dersc02)
3664 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3666 call splinthet(x(2),0.5d0*delta,ss,ssd)
3671 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3673 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3674 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3676 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3678 c write (iout,*) escloci
3679 else if (x(2).lt.delta) then
3683 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3685 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3686 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3688 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3689 & ddersc0(1),dersc(1))
3690 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3691 & ddersc0(3),dersc(3))
3693 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3695 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3696 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3697 & dersc0(2),esclocbi,dersc02)
3698 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3703 call splinthet(x(2),0.5d0*delta,ss,ssd)
3705 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3707 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3708 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3710 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3711 c write (iout,*) escloci
3713 call enesc(x,escloci,dersc,ddummy,.false.)
3716 escloc=escloc+escloci
3717 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3719 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3721 gloc(ialph(i,1),icg)=wscloc*dersc(2)
3722 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3727 C---------------------------------------------------------------------------
3728 subroutine enesc(x,escloci,dersc,ddersc,mixed)
3729 implicit real*8 (a-h,o-z)
3730 include 'DIMENSIONS'
3731 include 'COMMON.GEO'
3732 include 'COMMON.LOCAL'
3733 include 'COMMON.IOUNITS'
3734 common /sccalc/ time11,time12,time112,theti,it,nlobit
3735 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3736 double precision contr(maxlob,-1:1)
3738 c write (iout,*) 'it=',it,' nlobit=',nlobit
3742 if (mixed) ddersc(j)=0.0d0
3746 C Because of periodicity of the dependence of the SC energy in omega we have
3747 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3748 C To avoid underflows, first compute & store the exponents.
3756 z(k)=x(k)-censc(k,j,it)
3761 Axk=Axk+gaussc(l,k,j,it)*z(l)
3767 expfac=expfac+Ax(k,j,iii)*z(k)
3775 C As in the case of ebend, we want to avoid underflows in exponentiation and
3776 C subsequent NaNs and INFs in energy calculation.
3777 C Find the largest exponent
3781 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3785 cd print *,'it=',it,' emin=',emin
3787 C Compute the contribution to SC energy and derivatives
3791 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
3792 cd print *,'j=',j,' expfac=',expfac
3793 escloc_i=escloc_i+expfac
3795 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3799 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3800 & +gaussc(k,2,j,it))*expfac
3807 dersc(1)=dersc(1)/cos(theti)**2
3808 ddersc(1)=ddersc(1)/cos(theti)**2
3811 escloci=-(dlog(escloc_i)-emin)
3813 dersc(j)=dersc(j)/escloc_i
3817 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3822 C------------------------------------------------------------------------------
3823 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3824 implicit real*8 (a-h,o-z)
3825 include 'DIMENSIONS'
3826 include 'COMMON.GEO'
3827 include 'COMMON.LOCAL'
3828 include 'COMMON.IOUNITS'
3829 common /sccalc/ time11,time12,time112,theti,it,nlobit
3830 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3831 double precision contr(maxlob)
3842 z(k)=x(k)-censc(k,j,it)
3848 Axk=Axk+gaussc(l,k,j,it)*z(l)
3854 expfac=expfac+Ax(k,j)*z(k)
3859 C As in the case of ebend, we want to avoid underflows in exponentiation and
3860 C subsequent NaNs and INFs in energy calculation.
3861 C Find the largest exponent
3864 if (emin.gt.contr(j)) emin=contr(j)
3868 C Compute the contribution to SC energy and derivatives
3872 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
3873 escloc_i=escloc_i+expfac
3875 dersc(k)=dersc(k)+Ax(k,j)*expfac
3877 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3878 & +gaussc(1,2,j,it))*expfac
3882 dersc(1)=dersc(1)/cos(theti)**2
3883 dersc12=dersc12/cos(theti)**2
3884 escloci=-(dlog(escloc_i)-emin)
3886 dersc(j)=dersc(j)/escloc_i
3888 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3892 c----------------------------------------------------------------------------------
3893 subroutine esc(escloc)
3894 C Calculate the local energy of a side chain and its derivatives in the
3895 C corresponding virtual-bond valence angles THETA and the spherical angles
3896 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3897 C added by Urszula Kozlowska. 07/11/2007
3899 implicit real*8 (a-h,o-z)
3900 include 'DIMENSIONS'
3901 include 'DIMENSIONS.ZSCOPT'
3902 include 'COMMON.GEO'
3903 include 'COMMON.LOCAL'
3904 include 'COMMON.VAR'
3905 include 'COMMON.SCROT'
3906 include 'COMMON.INTERACT'
3907 include 'COMMON.DERIV'
3908 include 'COMMON.CHAIN'
3909 include 'COMMON.IOUNITS'
3910 include 'COMMON.NAMES'
3911 include 'COMMON.FFIELD'
3912 include 'COMMON.CONTROL'
3913 include 'COMMON.VECTORS'
3914 double precision x_prime(3),y_prime(3),z_prime(3)
3915 & , sumene,dsc_i,dp2_i,x(65),
3916 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3917 & de_dxx,de_dyy,de_dzz,de_dt
3918 double precision s1_t,s1_6_t,s2_t,s2_6_t
3920 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3921 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3922 & dt_dCi(3),dt_dCi1(3)
3923 common /sccalc/ time11,time12,time112,theti,it,nlobit
3926 do i=loc_start,loc_end
3927 costtab(i+1) =dcos(theta(i+1))
3928 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3929 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3930 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3931 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3932 cosfac=dsqrt(cosfac2)
3933 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3934 sinfac=dsqrt(sinfac2)
3936 if (it.eq.10) goto 1
3938 C Compute the axes of tghe local cartesian coordinates system; store in
3939 c x_prime, y_prime and z_prime
3946 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3947 C & dc_norm(3,i+nres)
3949 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3950 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3953 z_prime(j) = -uz(j,i-1)
3956 c write (2,*) "x_prime",(x_prime(j),j=1,3)
3957 c write (2,*) "y_prime",(y_prime(j),j=1,3)
3958 c write (2,*) "z_prime",(z_prime(j),j=1,3)
3959 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3960 c & " xy",scalar(x_prime(1),y_prime(1)),
3961 c & " xz",scalar(x_prime(1),z_prime(1)),
3962 c & " yy",scalar(y_prime(1),y_prime(1)),
3963 c & " yz",scalar(y_prime(1),z_prime(1)),
3964 c & " zz",scalar(z_prime(1),z_prime(1))
3966 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3967 C to local coordinate system. Store in xx, yy, zz.
3973 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3974 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3975 zz = zz + z_prime(j)*dc_norm(j,i+nres)
3982 C Compute the energy of the ith side cbain
3984 c write (2,*) "xx",xx," yy",yy," zz",zz
3987 x(j) = sc_parmin(j,it)
3990 Cc diagnostics - remove later
3992 yy1 = dsin(alph(2))*dcos(omeg(2))
3993 zz1 = -dsin(alph(2))*dsin(omeg(2))
3994 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3995 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3997 C," --- ", xx_w,yy_w,zz_w
4000 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
4001 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
4003 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
4004 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
4006 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
4007 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
4008 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
4009 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
4010 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
4012 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
4013 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
4014 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
4015 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
4016 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
4018 dsc_i = 0.743d0+x(61)
4020 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4021 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
4022 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4023 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
4024 s1=(1+x(63))/(0.1d0 + dscp1)
4025 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
4026 s2=(1+x(65))/(0.1d0 + dscp2)
4027 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
4028 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
4029 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
4030 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
4032 c & dscp1,dscp2,sumene
4033 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4034 escloc = escloc + sumene
4035 c write (2,*) "escloc",escloc
4036 if (.not. calc_grad) goto 1
4040 C This section to check the numerical derivatives of the energy of ith side
4041 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
4042 C #define DEBUG in the code to turn it on.
4044 write (2,*) "sumene =",sumene
4048 write (2,*) xx,yy,zz
4049 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4050 de_dxx_num=(sumenep-sumene)/aincr
4052 write (2,*) "xx+ sumene from enesc=",sumenep
4055 write (2,*) xx,yy,zz
4056 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4057 de_dyy_num=(sumenep-sumene)/aincr
4059 write (2,*) "yy+ sumene from enesc=",sumenep
4062 write (2,*) xx,yy,zz
4063 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4064 de_dzz_num=(sumenep-sumene)/aincr
4066 write (2,*) "zz+ sumene from enesc=",sumenep
4067 costsave=cost2tab(i+1)
4068 sintsave=sint2tab(i+1)
4069 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
4070 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
4071 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4072 de_dt_num=(sumenep-sumene)/aincr
4073 write (2,*) " t+ sumene from enesc=",sumenep
4074 cost2tab(i+1)=costsave
4075 sint2tab(i+1)=sintsave
4076 C End of diagnostics section.
4079 C Compute the gradient of esc
4081 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
4082 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
4083 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
4084 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
4085 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
4086 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
4087 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
4088 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
4089 pom1=(sumene3*sint2tab(i+1)+sumene1)
4090 & *(pom_s1/dscp1+pom_s16*dscp1**4)
4091 pom2=(sumene4*cost2tab(i+1)+sumene2)
4092 & *(pom_s2/dscp2+pom_s26*dscp2**4)
4093 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4094 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4095 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4097 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4098 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4099 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4101 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4102 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4103 & +(pom1+pom2)*pom_dx
4105 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4108 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4109 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4110 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4112 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4113 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4114 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4115 & +x(59)*zz**2 +x(60)*xx*zz
4116 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4117 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4118 & +(pom1-pom2)*pom_dy
4120 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4123 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4124 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4125 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4126 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
4127 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
4128 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4129 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4130 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
4132 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4135 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4136 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4137 & +pom1*pom_dt1+pom2*pom_dt2
4139 write(2,*), "de_dt = ", de_dt,de_dt_num
4143 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4144 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4145 cosfac2xx=cosfac2*xx
4146 sinfac2yy=sinfac2*yy
4148 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4150 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4152 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4153 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4154 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4155 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4156 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4157 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4158 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4159 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4160 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4161 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4165 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
4166 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
4169 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4170 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4171 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4173 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4174 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4178 dXX_Ctab(k,i)=dXX_Ci(k)
4179 dXX_C1tab(k,i)=dXX_Ci1(k)
4180 dYY_Ctab(k,i)=dYY_Ci(k)
4181 dYY_C1tab(k,i)=dYY_Ci1(k)
4182 dZZ_Ctab(k,i)=dZZ_Ci(k)
4183 dZZ_C1tab(k,i)=dZZ_Ci1(k)
4184 dXX_XYZtab(k,i)=dXX_XYZ(k)
4185 dYY_XYZtab(k,i)=dYY_XYZ(k)
4186 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4190 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4191 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4192 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4193 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
4194 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4196 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4197 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4198 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4199 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4200 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4201 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4202 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
4203 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4205 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4206 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4208 C to check gradient call subroutine check_grad
4215 c------------------------------------------------------------------------------
4216 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4218 C This procedure calculates two-body contact function g(rij) and its derivative:
4221 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
4224 C where x=(rij-r0ij)/delta
4226 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4229 double precision rij,r0ij,eps0ij,fcont,fprimcont
4230 double precision x,x2,x4,delta
4234 if (x.lt.-1.0D0) then
4237 else if (x.le.1.0D0) then
4240 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4241 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4248 c------------------------------------------------------------------------------
4249 subroutine splinthet(theti,delta,ss,ssder)
4250 implicit real*8 (a-h,o-z)
4251 include 'DIMENSIONS'
4252 include 'DIMENSIONS.ZSCOPT'
4253 include 'COMMON.VAR'
4254 include 'COMMON.GEO'
4257 if (theti.gt.pipol) then
4258 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4260 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4265 c------------------------------------------------------------------------------
4266 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4268 double precision x,x0,delta,f0,f1,fprim0,f,fprim
4269 double precision ksi,ksi2,ksi3,a1,a2,a3
4270 a1=fprim0*delta/(f1-f0)
4276 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4277 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4280 c------------------------------------------------------------------------------
4281 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4283 double precision x,x0,delta,f0x,f1x,fprim0x,fx
4284 double precision ksi,ksi2,ksi3,a1,a2,a3
4289 a2=3*(f1x-f0x)-2*fprim0x*delta
4290 a3=fprim0x*delta-2*(f1x-f0x)
4291 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4294 C-----------------------------------------------------------------------------
4296 C-----------------------------------------------------------------------------
4297 subroutine etor(etors,edihcnstr,fact)
4298 implicit real*8 (a-h,o-z)
4299 include 'DIMENSIONS'
4300 include 'DIMENSIONS.ZSCOPT'
4301 include 'COMMON.VAR'
4302 include 'COMMON.GEO'
4303 include 'COMMON.LOCAL'
4304 include 'COMMON.TORSION'
4305 include 'COMMON.INTERACT'
4306 include 'COMMON.DERIV'
4307 include 'COMMON.CHAIN'
4308 include 'COMMON.NAMES'
4309 include 'COMMON.IOUNITS'
4310 include 'COMMON.FFIELD'
4311 include 'COMMON.TORCNSTR'
4313 C Set lprn=.true. for debugging
4317 do i=iphi_start,iphi_end
4318 itori=itortyp(itype(i-2))
4319 itori1=itortyp(itype(i-1))
4322 C Proline-Proline pair is a special case...
4323 if (itori.eq.3 .and. itori1.eq.3) then
4324 if (phii.gt.-dwapi3) then
4326 fac=1.0D0/(1.0D0-cosphi)
4327 etorsi=v1(1,3,3)*fac
4328 etorsi=etorsi+etorsi
4329 etors=etors+etorsi-v1(1,3,3)
4330 gloci=gloci-3*fac*etorsi*dsin(3*phii)
4333 v1ij=v1(j+1,itori,itori1)
4334 v2ij=v2(j+1,itori,itori1)
4337 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4338 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4342 v1ij=v1(j,itori,itori1)
4343 v2ij=v2(j,itori,itori1)
4346 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4347 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4351 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4352 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4353 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4354 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4355 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4357 ! 6/20/98 - dihedral angle constraints
4360 itori=idih_constr(i)
4363 if (difi.gt.drange(i)) then
4365 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4366 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4367 else if (difi.lt.-drange(i)) then
4369 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4370 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4372 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4373 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4375 ! write (iout,*) 'edihcnstr',edihcnstr
4378 c------------------------------------------------------------------------------
4380 subroutine etor(etors,edihcnstr,fact)
4381 implicit real*8 (a-h,o-z)
4382 include 'DIMENSIONS'
4383 include 'DIMENSIONS.ZSCOPT'
4384 include 'COMMON.VAR'
4385 include 'COMMON.GEO'
4386 include 'COMMON.LOCAL'
4387 include 'COMMON.TORSION'
4388 include 'COMMON.INTERACT'
4389 include 'COMMON.DERIV'
4390 include 'COMMON.CHAIN'
4391 include 'COMMON.NAMES'
4392 include 'COMMON.IOUNITS'
4393 include 'COMMON.FFIELD'
4394 include 'COMMON.TORCNSTR'
4396 C Set lprn=.true. for debugging
4400 do i=iphi_start,iphi_end
4401 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4402 itori=itortyp(itype(i-2))
4403 itori1=itortyp(itype(i-1))
4406 C Regular cosine and sine terms
4407 do j=1,nterm(itori,itori1)
4408 v1ij=v1(j,itori,itori1)
4409 v2ij=v2(j,itori,itori1)
4412 etors=etors+v1ij*cosphi+v2ij*sinphi
4413 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4417 C E = SUM ----------------------------------- - v1
4418 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4420 cosphi=dcos(0.5d0*phii)
4421 sinphi=dsin(0.5d0*phii)
4422 do j=1,nlor(itori,itori1)
4423 vl1ij=vlor1(j,itori,itori1)
4424 vl2ij=vlor2(j,itori,itori1)
4425 vl3ij=vlor3(j,itori,itori1)
4426 pom=vl2ij*cosphi+vl3ij*sinphi
4427 pom1=1.0d0/(pom*pom+1.0d0)
4428 etors=etors+vl1ij*pom1
4430 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4432 C Subtract the constant term
4433 etors=etors-v0(itori,itori1)
4435 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4436 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4437 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4438 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4439 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4442 ! 6/20/98 - dihedral angle constraints
4445 itori=idih_constr(i)
4447 difi=pinorm(phii-phi0(i))
4449 if (difi.gt.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
4454 else if (difi.lt.-drange(i)) then
4456 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4457 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4458 edihi=0.25d0*ftors*difi**4
4462 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4464 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4465 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4467 ! write (iout,*) 'edihcnstr',edihcnstr
4470 c----------------------------------------------------------------------------
4471 subroutine etor_d(etors_d,fact2)
4472 C 6/23/01 Compute double torsional energy
4473 implicit real*8 (a-h,o-z)
4474 include 'DIMENSIONS'
4475 include 'DIMENSIONS.ZSCOPT'
4476 include 'COMMON.VAR'
4477 include 'COMMON.GEO'
4478 include 'COMMON.LOCAL'
4479 include 'COMMON.TORSION'
4480 include 'COMMON.INTERACT'
4481 include 'COMMON.DERIV'
4482 include 'COMMON.CHAIN'
4483 include 'COMMON.NAMES'
4484 include 'COMMON.IOUNITS'
4485 include 'COMMON.FFIELD'
4486 include 'COMMON.TORCNSTR'
4488 C Set lprn=.true. for debugging
4492 do i=iphi_start,iphi_end-1
4493 if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4495 itori=itortyp(itype(i-2))
4496 itori1=itortyp(itype(i-1))
4497 itori2=itortyp(itype(i))
4502 C Regular cosine and sine terms
4503 do j=1,ntermd_1(itori,itori1,itori2)
4504 v1cij=v1c(1,j,itori,itori1,itori2)
4505 v1sij=v1s(1,j,itori,itori1,itori2)
4506 v2cij=v1c(2,j,itori,itori1,itori2)
4507 v2sij=v1s(2,j,itori,itori1,itori2)
4508 cosphi1=dcos(j*phii)
4509 sinphi1=dsin(j*phii)
4510 cosphi2=dcos(j*phii1)
4511 sinphi2=dsin(j*phii1)
4512 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4513 & v2cij*cosphi2+v2sij*sinphi2
4514 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4515 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4517 do k=2,ntermd_2(itori,itori1,itori2)
4519 v1cdij = v2c(k,l,itori,itori1,itori2)
4520 v2cdij = v2c(l,k,itori,itori1,itori2)
4521 v1sdij = v2s(k,l,itori,itori1,itori2)
4522 v2sdij = v2s(l,k,itori,itori1,itori2)
4523 cosphi1p2=dcos(l*phii+(k-l)*phii1)
4524 cosphi1m2=dcos(l*phii-(k-l)*phii1)
4525 sinphi1p2=dsin(l*phii+(k-l)*phii1)
4526 sinphi1m2=dsin(l*phii-(k-l)*phii1)
4527 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4528 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
4529 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4530 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4531 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4532 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4535 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4536 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4542 c------------------------------------------------------------------------------
4543 subroutine eback_sc_corr(esccor)
4544 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4545 c conformational states; temporarily implemented as differences
4546 c between UNRES torsional potentials (dependent on three types of
4547 c residues) and the torsional potentials dependent on all 20 types
4548 c of residues computed from AM1 energy surfaces of terminally-blocked
4549 c amino-acid residues.
4550 implicit real*8 (a-h,o-z)
4551 include 'DIMENSIONS'
4552 include 'DIMENSIONS.ZSCOPT'
4553 include 'COMMON.VAR'
4554 include 'COMMON.GEO'
4555 include 'COMMON.LOCAL'
4556 include 'COMMON.TORSION'
4557 include 'COMMON.SCCOR'
4558 include 'COMMON.INTERACT'
4559 include 'COMMON.DERIV'
4560 include 'COMMON.CHAIN'
4561 include 'COMMON.NAMES'
4562 include 'COMMON.IOUNITS'
4563 include 'COMMON.FFIELD'
4564 include 'COMMON.CONTROL'
4566 C Set lprn=.true. for debugging
4569 c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
4571 do i=itau_start,itau_end
4573 isccori=isccortyp(itype(i-2))
4574 isccori1=isccortyp(itype(i-1))
4576 cccc Added 9 May 2012
4577 cc Tauangle is torsional engle depending on the value of first digit
4578 c(see comment below)
4579 cc Omicron is flat angle depending on the value of first digit
4580 c(see comment below)
4583 do intertyp=1,3 !intertyp
4584 cc Added 09 May 2012 (Adasko)
4585 cc Intertyp means interaction type of backbone mainchain correlation:
4586 c 1 = SC...Ca...Ca...Ca
4587 c 2 = Ca...Ca...Ca...SC
4588 c 3 = SC...Ca...Ca...SCi
4590 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
4591 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
4592 & (itype(i-1).eq.21)))
4593 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
4594 & .or.(itype(i-2).eq.21)))
4595 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
4596 & (itype(i-1).eq.21)))) cycle
4597 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
4598 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
4600 do j=1,nterm_sccor(isccori,isccori1)
4601 v1ij=v1sccor(j,intertyp,isccori,isccori1)
4602 v2ij=v2sccor(j,intertyp,isccori,isccori1)
4603 cosphi=dcos(j*tauangle(intertyp,i))
4604 sinphi=dsin(j*tauangle(intertyp,i))
4605 esccor=esccor+v1ij*cosphi+v2ij*sinphi
4606 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4608 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
4609 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
4610 c &gloc_sc(intertyp,i-3,icg)
4612 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4613 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4614 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
4615 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
4616 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
4620 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
4624 c------------------------------------------------------------------------------
4625 subroutine multibody(ecorr)
4626 C This subroutine calculates multi-body contributions to energy following
4627 C the idea of Skolnick et al. If side chains I and J make a contact and
4628 C at the same time side chains I+1 and J+1 make a contact, an extra
4629 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4630 implicit real*8 (a-h,o-z)
4631 include 'DIMENSIONS'
4632 include 'COMMON.IOUNITS'
4633 include 'COMMON.DERIV'
4634 include 'COMMON.INTERACT'
4635 include 'COMMON.CONTACTS'
4636 double precision gx(3),gx1(3)
4639 C Set lprn=.true. for debugging
4643 write (iout,'(a)') 'Contact function values:'
4645 write (iout,'(i2,20(1x,i2,f10.5))')
4646 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4661 num_conti=num_cont(i)
4662 num_conti1=num_cont(i1)
4667 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4668 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4669 cd & ' ishift=',ishift
4670 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4671 C The system gains extra energy.
4672 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4673 endif ! j1==j+-ishift
4682 c------------------------------------------------------------------------------
4683 double precision function esccorr(i,j,k,l,jj,kk)
4684 implicit real*8 (a-h,o-z)
4685 include 'DIMENSIONS'
4686 include 'COMMON.IOUNITS'
4687 include 'COMMON.DERIV'
4688 include 'COMMON.INTERACT'
4689 include 'COMMON.CONTACTS'
4690 double precision gx(3),gx1(3)
4695 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4696 C Calculate the multi-body contribution to energy.
4697 C Calculate multi-body contributions to the gradient.
4698 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4699 cd & k,l,(gacont(m,kk,k),m=1,3)
4701 gx(m) =ekl*gacont(m,jj,i)
4702 gx1(m)=eij*gacont(m,kk,k)
4703 gradxorr(m,i)=gradxorr(m,i)-gx(m)
4704 gradxorr(m,j)=gradxorr(m,j)+gx(m)
4705 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4706 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4710 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4715 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4721 c------------------------------------------------------------------------------
4723 subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4724 implicit real*8 (a-h,o-z)
4725 include 'DIMENSIONS'
4726 integer dimen1,dimen2,atom,indx
4727 double precision buffer(dimen1,dimen2)
4728 double precision zapas
4729 common /contacts_hb/ zapas(3,20,maxres,7),
4730 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4731 & num_cont_hb(maxres),jcont_hb(20,maxres)
4732 num_kont=num_cont_hb(atom)
4736 buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4739 buffer(i,indx+22)=facont_hb(i,atom)
4740 buffer(i,indx+23)=ees0p(i,atom)
4741 buffer(i,indx+24)=ees0m(i,atom)
4742 buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4744 buffer(1,indx+26)=dfloat(num_kont)
4747 c------------------------------------------------------------------------------
4748 subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4749 implicit real*8 (a-h,o-z)
4750 include 'DIMENSIONS'
4751 integer dimen1,dimen2,atom,indx
4752 double precision buffer(dimen1,dimen2)
4753 double precision zapas
4754 common /contacts_hb/ zapas(3,20,maxres,7),
4755 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4756 & num_cont_hb(maxres),jcont_hb(20,maxres)
4757 num_kont=buffer(1,indx+26)
4758 num_kont_old=num_cont_hb(atom)
4759 num_cont_hb(atom)=num_kont+num_kont_old
4764 zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4767 facont_hb(ii,atom)=buffer(i,indx+22)
4768 ees0p(ii,atom)=buffer(i,indx+23)
4769 ees0m(ii,atom)=buffer(i,indx+24)
4770 jcont_hb(ii,atom)=buffer(i,indx+25)
4774 c------------------------------------------------------------------------------
4776 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4777 C This subroutine calculates multi-body contributions to hydrogen-bonding
4778 implicit real*8 (a-h,o-z)
4779 include 'DIMENSIONS'
4780 include 'DIMENSIONS.ZSCOPT'
4781 include 'COMMON.IOUNITS'
4783 include 'COMMON.INFO'
4785 include 'COMMON.FFIELD'
4786 include 'COMMON.DERIV'
4787 include 'COMMON.INTERACT'
4788 include 'COMMON.CONTACTS'
4790 parameter (max_cont=maxconts)
4791 parameter (max_dim=2*(8*3+2))
4792 parameter (msglen1=max_cont*max_dim*4)
4793 parameter (msglen2=2*msglen1)
4794 integer source,CorrelType,CorrelID,Error
4795 double precision buffer(max_cont,max_dim)
4797 double precision gx(3),gx1(3)
4800 C Set lprn=.true. for debugging
4805 if (fgProcs.le.1) goto 30
4807 write (iout,'(a)') 'Contact function values:'
4809 write (iout,'(2i3,50(1x,i2,f5.2))')
4810 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4811 & j=1,num_cont_hb(i))
4814 C Caution! Following code assumes that electrostatic interactions concerning
4815 C a given atom are split among at most two processors!
4825 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4828 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4829 if (MyRank.gt.0) then
4830 C Send correlation contributions to the preceding processor
4832 nn=num_cont_hb(iatel_s)
4833 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4834 cd write (iout,*) 'The BUFFER array:'
4836 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4838 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4840 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4841 C Clear the contacts of the atom passed to the neighboring processor
4842 nn=num_cont_hb(iatel_s+1)
4844 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4846 num_cont_hb(iatel_s)=0
4848 cd write (iout,*) 'Processor ',MyID,MyRank,
4849 cd & ' is sending correlation contribution to processor',MyID-1,
4850 cd & ' msglen=',msglen
4851 cd write (*,*) 'Processor ',MyID,MyRank,
4852 cd & ' is sending correlation contribution to processor',MyID-1,
4853 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4854 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4855 cd write (iout,*) 'Processor ',MyID,
4856 cd & ' has sent correlation contribution to processor',MyID-1,
4857 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4858 cd write (*,*) 'Processor ',MyID,
4859 cd & ' has sent correlation contribution to processor',MyID-1,
4860 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4862 endif ! (MyRank.gt.0)
4866 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4867 if (MyRank.lt.fgProcs-1) then
4868 C Receive correlation contributions from the next processor
4870 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4871 cd write (iout,*) 'Processor',MyID,
4872 cd & ' is receiving correlation contribution from processor',MyID+1,
4873 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4874 cd write (*,*) 'Processor',MyID,
4875 cd & ' is receiving correlation contribution from processor',MyID+1,
4876 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4878 do while (nbytes.le.0)
4879 call mp_probe(MyID+1,CorrelType,nbytes)
4881 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4882 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4883 cd write (iout,*) 'Processor',MyID,
4884 cd & ' has received correlation contribution from processor',MyID+1,
4885 cd & ' msglen=',msglen,' nbytes=',nbytes
4886 cd write (iout,*) 'The received BUFFER array:'
4888 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4890 if (msglen.eq.msglen1) then
4891 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4892 else if (msglen.eq.msglen2) then
4893 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4894 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4897 & 'ERROR!!!! message length changed while processing correlations.'
4899 & 'ERROR!!!! message length changed while processing correlations.'
4900 call mp_stopall(Error)
4901 endif ! msglen.eq.msglen1
4902 endif ! MyRank.lt.fgProcs-1
4909 write (iout,'(a)') 'Contact function values:'
4911 write (iout,'(2i3,50(1x,i2,f5.2))')
4912 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4913 & j=1,num_cont_hb(i))
4917 C Remove the loop below after debugging !!!
4924 C Calculate the local-electrostatic correlation terms
4925 do i=iatel_s,iatel_e+1
4927 num_conti=num_cont_hb(i)
4928 num_conti1=num_cont_hb(i+1)
4933 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4934 c & ' jj=',jj,' kk=',kk
4935 if (j1.eq.j+1 .or. j1.eq.j-1) then
4936 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4937 C The system gains extra energy.
4938 ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4940 else if (j1.eq.j) then
4941 C Contacts I-J and I-(J+1) occur simultaneously.
4942 C The system loses extra energy.
4943 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4948 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4949 c & ' jj=',jj,' kk=',kk
4951 C Contacts I-J and (I+1)-J occur simultaneously.
4952 C The system loses extra energy.
4953 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4960 c------------------------------------------------------------------------------
4961 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4963 C This subroutine calculates multi-body contributions to hydrogen-bonding
4964 implicit real*8 (a-h,o-z)
4965 include 'DIMENSIONS'
4966 include 'DIMENSIONS.ZSCOPT'
4967 include 'COMMON.IOUNITS'
4969 include 'COMMON.INFO'
4971 include 'COMMON.FFIELD'
4972 include 'COMMON.DERIV'
4973 include 'COMMON.INTERACT'
4974 include 'COMMON.CONTACTS'
4976 parameter (max_cont=maxconts)
4977 parameter (max_dim=2*(8*3+2))
4978 parameter (msglen1=max_cont*max_dim*4)
4979 parameter (msglen2=2*msglen1)
4980 integer source,CorrelType,CorrelID,Error
4981 double precision buffer(max_cont,max_dim)
4983 double precision gx(3),gx1(3)
4986 C Set lprn=.true. for debugging
4992 if (fgProcs.le.1) goto 30
4994 write (iout,'(a)') 'Contact function values:'
4996 write (iout,'(2i3,50(1x,i2,f5.2))')
4997 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4998 & j=1,num_cont_hb(i))
5001 C Caution! Following code assumes that electrostatic interactions concerning
5002 C a given atom are split among at most two processors!
5012 cd write (iout,*) 'MyRank',MyRank,' mm',mm
5015 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
5016 if (MyRank.gt.0) then
5017 C Send correlation contributions to the preceding processor
5019 nn=num_cont_hb(iatel_s)
5020 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
5021 cd write (iout,*) 'The BUFFER array:'
5023 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
5025 if (ielstart(iatel_s).gt.iatel_s+ispp) then
5027 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
5028 C Clear the contacts of the atom passed to the neighboring processor
5029 nn=num_cont_hb(iatel_s+1)
5031 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
5033 num_cont_hb(iatel_s)=0
5035 cd write (iout,*) 'Processor ',MyID,MyRank,
5036 cd & ' is sending correlation contribution to processor',MyID-1,
5037 cd & ' msglen=',msglen
5038 cd write (*,*) 'Processor ',MyID,MyRank,
5039 cd & ' is sending correlation contribution to processor',MyID-1,
5040 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5041 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
5042 cd write (iout,*) 'Processor ',MyID,
5043 cd & ' has sent correlation contribution to processor',MyID-1,
5044 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5045 cd write (*,*) 'Processor ',MyID,
5046 cd & ' has sent correlation contribution to processor',MyID-1,
5047 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5049 endif ! (MyRank.gt.0)
5053 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
5054 if (MyRank.lt.fgProcs-1) then
5055 C Receive correlation contributions from the next processor
5057 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
5058 cd write (iout,*) 'Processor',MyID,
5059 cd & ' is receiving correlation contribution from processor',MyID+1,
5060 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5061 cd write (*,*) 'Processor',MyID,
5062 cd & ' is receiving correlation contribution from processor',MyID+1,
5063 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5065 do while (nbytes.le.0)
5066 call mp_probe(MyID+1,CorrelType,nbytes)
5068 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
5069 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
5070 cd write (iout,*) 'Processor',MyID,
5071 cd & ' has received correlation contribution from processor',MyID+1,
5072 cd & ' msglen=',msglen,' nbytes=',nbytes
5073 cd write (iout,*) 'The received BUFFER array:'
5075 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
5077 if (msglen.eq.msglen1) then
5078 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
5079 else if (msglen.eq.msglen2) then
5080 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
5081 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
5084 & 'ERROR!!!! message length changed while processing correlations.'
5086 & 'ERROR!!!! message length changed while processing correlations.'
5087 call mp_stopall(Error)
5088 endif ! msglen.eq.msglen1
5089 endif ! MyRank.lt.fgProcs-1
5096 write (iout,'(a)') 'Contact function values:'
5098 write (iout,'(2i3,50(1x,i2,f5.2))')
5099 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5100 & j=1,num_cont_hb(i))
5106 C Remove the loop below after debugging !!!
5113 C Calculate the dipole-dipole interaction energies
5114 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5115 do i=iatel_s,iatel_e+1
5116 num_conti=num_cont_hb(i)
5123 C Calculate the local-electrostatic correlation terms
5124 do i=iatel_s,iatel_e+1
5126 num_conti=num_cont_hb(i)
5127 num_conti1=num_cont_hb(i+1)
5132 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5133 c & ' jj=',jj,' kk=',kk
5134 if (j1.eq.j+1 .or. j1.eq.j-1) then
5135 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5136 C The system gains extra energy.
5138 sqd1=dsqrt(d_cont(jj,i))
5139 sqd2=dsqrt(d_cont(kk,i1))
5140 sred_geom = sqd1*sqd2
5141 IF (sred_geom.lt.cutoff_corr) THEN
5142 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5144 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5145 c & ' jj=',jj,' kk=',kk
5146 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5147 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5149 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5150 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5153 cd write (iout,*) 'sred_geom=',sred_geom,
5154 cd & ' ekont=',ekont,' fprim=',fprimcont
5155 call calc_eello(i,j,i+1,j1,jj,kk)
5156 if (wcorr4.gt.0.0d0)
5157 & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5158 if (wcorr5.gt.0.0d0)
5159 & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5160 c print *,"wcorr5",ecorr5
5161 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5162 cd write(2,*)'ijkl',i,j,i+1,j1
5163 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5164 & .or. wturn6.eq.0.0d0))then
5165 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5166 ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5167 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5168 cd & 'ecorr6=',ecorr6
5169 cd write (iout,'(4e15.5)') sred_geom,
5170 cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
5171 cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
5172 cd & dabs(eello6(i,j,i+1,j1,jj,kk))
5173 else if (wturn6.gt.0.0d0
5174 & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5175 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5176 eturn6=eturn6+eello_turn6(i,jj,kk)
5177 cd write (2,*) 'multibody_eello:eturn6',eturn6
5181 else if (j1.eq.j) then
5182 C Contacts I-J and I-(J+1) occur simultaneously.
5183 C The system loses extra energy.
5184 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5189 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5190 c & ' jj=',jj,' kk=',kk
5192 C Contacts I-J and (I+1)-J occur simultaneously.
5193 C The system loses extra energy.
5194 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5201 c------------------------------------------------------------------------------
5202 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5203 implicit real*8 (a-h,o-z)
5204 include 'DIMENSIONS'
5205 include 'COMMON.IOUNITS'
5206 include 'COMMON.DERIV'
5207 include 'COMMON.INTERACT'
5208 include 'COMMON.CONTACTS'
5209 double precision gx(3),gx1(3)
5219 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5220 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5221 C Following 4 lines for diagnostics.
5226 c write (iout,*)'Contacts have occurred for peptide groups',i,j,
5228 c write (iout,*)'Contacts have occurred for peptide groups',
5229 c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5230 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5231 C Calculate the multi-body contribution to energy.
5232 ecorr=ecorr+ekont*ees
5234 C Calculate multi-body contributions to the gradient.
5236 ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5237 gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5238 & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5239 & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5240 gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5241 & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5242 & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5243 ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5244 gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5245 & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5246 & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5247 gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5248 & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5249 & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5253 gradcorr(ll,m)=gradcorr(ll,m)+
5254 & ees*ekl*gacont_hbr(ll,jj,i)-
5255 & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5256 & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5261 gradcorr(ll,m)=gradcorr(ll,m)+
5262 & ees*eij*gacont_hbr(ll,kk,k)-
5263 & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5264 & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5271 C---------------------------------------------------------------------------
5272 subroutine dipole(i,j,jj)
5273 implicit real*8 (a-h,o-z)
5274 include 'DIMENSIONS'
5275 include 'DIMENSIONS.ZSCOPT'
5276 include 'COMMON.IOUNITS'
5277 include 'COMMON.CHAIN'
5278 include 'COMMON.FFIELD'
5279 include 'COMMON.DERIV'
5280 include 'COMMON.INTERACT'
5281 include 'COMMON.CONTACTS'
5282 include 'COMMON.TORSION'
5283 include 'COMMON.VAR'
5284 include 'COMMON.GEO'
5285 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5287 iti1 = itortyp(itype(i+1))
5288 if (j.lt.nres-1) then
5289 itj1 = itortyp(itype(j+1))
5294 dipi(iii,1)=Ub2(iii,i)
5295 dipderi(iii)=Ub2der(iii,i)
5296 dipi(iii,2)=b1(iii,iti1)
5297 dipj(iii,1)=Ub2(iii,j)
5298 dipderj(iii)=Ub2der(iii,j)
5299 dipj(iii,2)=b1(iii,itj1)
5303 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5306 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5309 if (.not.calc_grad) return
5314 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5318 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5323 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5324 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5326 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5328 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5330 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5334 C---------------------------------------------------------------------------
5335 subroutine calc_eello(i,j,k,l,jj,kk)
5337 C This subroutine computes matrices and vectors needed to calculate
5338 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5340 implicit real*8 (a-h,o-z)
5341 include 'DIMENSIONS'
5342 include 'DIMENSIONS.ZSCOPT'
5343 include 'COMMON.IOUNITS'
5344 include 'COMMON.CHAIN'
5345 include 'COMMON.DERIV'
5346 include 'COMMON.INTERACT'
5347 include 'COMMON.CONTACTS'
5348 include 'COMMON.TORSION'
5349 include 'COMMON.VAR'
5350 include 'COMMON.GEO'
5351 include 'COMMON.FFIELD'
5352 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5353 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5356 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5357 cd & ' jj=',jj,' kk=',kk
5358 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5361 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5362 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5365 call transpose2(aa1(1,1),aa1t(1,1))
5366 call transpose2(aa2(1,1),aa2t(1,1))
5369 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5370 & aa1tder(1,1,lll,kkk))
5371 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5372 & aa2tder(1,1,lll,kkk))
5376 C parallel orientation of the two CA-CA-CA frames.
5378 iti=itortyp(itype(i))
5382 itk1=itortyp(itype(k+1))
5383 itj=itortyp(itype(j))
5384 if (l.lt.nres-1) then
5385 itl1=itortyp(itype(l+1))
5389 C A1 kernel(j+1) A2T
5391 cd write (iout,'(3f10.5,5x,3f10.5)')
5392 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5394 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5395 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5396 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5397 C Following matrices are needed only for 6-th order cumulants
5398 IF (wcorr6.gt.0.0d0) THEN
5399 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5400 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5401 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5402 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5403 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5404 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5405 & ADtEAderx(1,1,1,1,1,1))
5407 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5408 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5409 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5410 & ADtEA1derx(1,1,1,1,1,1))
5412 C End 6-th order cumulants
5415 cd write (2,*) 'In calc_eello6'
5417 cd write (2,*) 'iii=',iii
5419 cd write (2,*) 'kkk=',kkk
5421 cd write (2,'(3(2f10.5),5x)')
5422 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5427 call transpose2(EUgder(1,1,k),auxmat(1,1))
5428 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5429 call transpose2(EUg(1,1,k),auxmat(1,1))
5430 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5431 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5435 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5436 & EAEAderx(1,1,lll,kkk,iii,1))
5440 C A1T kernel(i+1) A2
5441 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5442 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5443 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5444 C Following matrices are needed only for 6-th order cumulants
5445 IF (wcorr6.gt.0.0d0) THEN
5446 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5447 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5448 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5449 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5450 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
5451 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5452 & ADtEAderx(1,1,1,1,1,2))
5453 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5454 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5455 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5456 & ADtEA1derx(1,1,1,1,1,2))
5458 C End 6-th order cumulants
5459 call transpose2(EUgder(1,1,l),auxmat(1,1))
5460 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5461 call transpose2(EUg(1,1,l),auxmat(1,1))
5462 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5463 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5467 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5468 & EAEAderx(1,1,lll,kkk,iii,2))
5473 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5474 C They are needed only when the fifth- or the sixth-order cumulants are
5476 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5477 call transpose2(AEA(1,1,1),auxmat(1,1))
5478 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5479 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5480 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5481 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5482 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5483 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5484 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5485 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5486 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5487 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5488 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5489 call transpose2(AEA(1,1,2),auxmat(1,1))
5490 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5491 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5492 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5493 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5494 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5495 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5496 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5497 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5498 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5499 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5500 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5501 C Calculate the Cartesian derivatives of the vectors.
5505 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5506 call matvec2(auxmat(1,1),b1(1,iti),
5507 & AEAb1derx(1,lll,kkk,iii,1,1))
5508 call matvec2(auxmat(1,1),Ub2(1,i),
5509 & AEAb2derx(1,lll,kkk,iii,1,1))
5510 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5511 & AEAb1derx(1,lll,kkk,iii,2,1))
5512 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5513 & AEAb2derx(1,lll,kkk,iii,2,1))
5514 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5515 call matvec2(auxmat(1,1),b1(1,itj),
5516 & AEAb1derx(1,lll,kkk,iii,1,2))
5517 call matvec2(auxmat(1,1),Ub2(1,j),
5518 & AEAb2derx(1,lll,kkk,iii,1,2))
5519 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5520 & AEAb1derx(1,lll,kkk,iii,2,2))
5521 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5522 & AEAb2derx(1,lll,kkk,iii,2,2))
5529 C Antiparallel orientation of the two CA-CA-CA frames.
5531 iti=itortyp(itype(i))
5535 itk1=itortyp(itype(k+1))
5536 itl=itortyp(itype(l))
5537 itj=itortyp(itype(j))
5538 if (j.lt.nres-1) then
5539 itj1=itortyp(itype(j+1))
5543 C A2 kernel(j-1)T A1T
5544 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5545 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5546 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5547 C Following matrices are needed only for 6-th order cumulants
5548 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5549 & j.eq.i+4 .and. l.eq.i+3)) THEN
5550 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5551 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5552 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5553 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5554 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5555 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5556 & ADtEAderx(1,1,1,1,1,1))
5557 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5558 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5559 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5560 & ADtEA1derx(1,1,1,1,1,1))
5562 C End 6-th order cumulants
5563 call transpose2(EUgder(1,1,k),auxmat(1,1))
5564 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5565 call transpose2(EUg(1,1,k),auxmat(1,1))
5566 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5567 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5571 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5572 & EAEAderx(1,1,lll,kkk,iii,1))
5576 C A2T kernel(i+1)T A1
5577 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5578 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5579 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5580 C Following matrices are needed only for 6-th order cumulants
5581 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5582 & j.eq.i+4 .and. l.eq.i+3)) THEN
5583 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5584 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5585 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5586 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5587 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
5588 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5589 & ADtEAderx(1,1,1,1,1,2))
5590 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5591 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5592 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5593 & ADtEA1derx(1,1,1,1,1,2))
5595 C End 6-th order cumulants
5596 call transpose2(EUgder(1,1,j),auxmat(1,1))
5597 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5598 call transpose2(EUg(1,1,j),auxmat(1,1))
5599 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5600 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5604 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5605 & EAEAderx(1,1,lll,kkk,iii,2))
5610 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5611 C They are needed only when the fifth- or the sixth-order cumulants are
5613 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5614 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5615 call transpose2(AEA(1,1,1),auxmat(1,1))
5616 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5617 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5618 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5619 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5620 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5621 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5622 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5623 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5624 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5625 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5626 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5627 call transpose2(AEA(1,1,2),auxmat(1,1))
5628 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5629 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5630 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5631 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5632 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5633 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5634 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5635 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5636 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5637 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5638 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5639 C Calculate the Cartesian derivatives of the vectors.
5643 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5644 call matvec2(auxmat(1,1),b1(1,iti),
5645 & AEAb1derx(1,lll,kkk,iii,1,1))
5646 call matvec2(auxmat(1,1),Ub2(1,i),
5647 & AEAb2derx(1,lll,kkk,iii,1,1))
5648 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5649 & AEAb1derx(1,lll,kkk,iii,2,1))
5650 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5651 & AEAb2derx(1,lll,kkk,iii,2,1))
5652 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5653 call matvec2(auxmat(1,1),b1(1,itl),
5654 & AEAb1derx(1,lll,kkk,iii,1,2))
5655 call matvec2(auxmat(1,1),Ub2(1,l),
5656 & AEAb2derx(1,lll,kkk,iii,1,2))
5657 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5658 & AEAb1derx(1,lll,kkk,iii,2,2))
5659 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5660 & AEAb2derx(1,lll,kkk,iii,2,2))
5669 C---------------------------------------------------------------------------
5670 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5671 & KK,KKderg,AKA,AKAderg,AKAderx)
5675 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5676 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5677 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5682 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5684 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5687 cd if (lprn) write (2,*) 'In kernel'
5689 cd if (lprn) write (2,*) 'kkk=',kkk
5691 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5692 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5694 cd write (2,*) 'lll=',lll
5695 cd write (2,*) 'iii=1'
5697 cd write (2,'(3(2f10.5),5x)')
5698 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5701 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5702 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5704 cd write (2,*) 'lll=',lll
5705 cd write (2,*) 'iii=2'
5707 cd write (2,'(3(2f10.5),5x)')
5708 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5715 C---------------------------------------------------------------------------
5716 double precision function eello4(i,j,k,l,jj,kk)
5717 implicit real*8 (a-h,o-z)
5718 include 'DIMENSIONS'
5719 include 'DIMENSIONS.ZSCOPT'
5720 include 'COMMON.IOUNITS'
5721 include 'COMMON.CHAIN'
5722 include 'COMMON.DERIV'
5723 include 'COMMON.INTERACT'
5724 include 'COMMON.CONTACTS'
5725 include 'COMMON.TORSION'
5726 include 'COMMON.VAR'
5727 include 'COMMON.GEO'
5728 double precision pizda(2,2),ggg1(3),ggg2(3)
5729 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5733 cd print *,'eello4:',i,j,k,l,jj,kk
5734 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
5735 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
5736 cold eij=facont_hb(jj,i)
5737 cold ekl=facont_hb(kk,k)
5739 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5741 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5742 gcorr_loc(k-1)=gcorr_loc(k-1)
5743 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5745 gcorr_loc(l-1)=gcorr_loc(l-1)
5746 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5748 gcorr_loc(j-1)=gcorr_loc(j-1)
5749 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5754 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5755 & -EAEAderx(2,2,lll,kkk,iii,1)
5756 cd derx(lll,kkk,iii)=0.0d0
5760 cd gcorr_loc(l-1)=0.0d0
5761 cd gcorr_loc(j-1)=0.0d0
5762 cd gcorr_loc(k-1)=0.0d0
5764 cd write (iout,*)'Contacts have occurred for peptide groups',
5765 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
5766 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5767 if (j.lt.nres-1) then
5774 if (l.lt.nres-1) then
5782 cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5783 ggg1(ll)=eel4*g_contij(ll,1)
5784 ggg2(ll)=eel4*g_contij(ll,2)
5785 ghalf=0.5d0*ggg1(ll)
5787 gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5788 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5789 gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5790 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5791 cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5792 ghalf=0.5d0*ggg2(ll)
5794 gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5795 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5796 gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5797 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5802 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5803 gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5808 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5809 gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5815 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5820 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5824 cd write (2,*) iii,gcorr_loc(iii)
5828 cd write (2,*) 'ekont',ekont
5829 cd write (iout,*) 'eello4',ekont*eel4
5832 C---------------------------------------------------------------------------
5833 double precision function eello5(i,j,k,l,jj,kk)
5834 implicit real*8 (a-h,o-z)
5835 include 'DIMENSIONS'
5836 include 'DIMENSIONS.ZSCOPT'
5837 include 'COMMON.IOUNITS'
5838 include 'COMMON.CHAIN'
5839 include 'COMMON.DERIV'
5840 include 'COMMON.INTERACT'
5841 include 'COMMON.CONTACTS'
5842 include 'COMMON.TORSION'
5843 include 'COMMON.VAR'
5844 include 'COMMON.GEO'
5845 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5846 double precision ggg1(3),ggg2(3)
5847 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5852 C /l\ / \ \ / \ / \ / C
5853 C / \ / \ \ / \ / \ / C
5854 C j| o |l1 | o | o| o | | o |o C
5855 C \ |/k\| |/ \| / |/ \| |/ \| C
5856 C \i/ \ / \ / / \ / \ C
5858 C (I) (II) (III) (IV) C
5860 C eello5_1 eello5_2 eello5_3 eello5_4 C
5862 C Antiparallel chains C
5865 C /j\ / \ \ / \ / \ / C
5866 C / \ / \ \ / \ / \ / C
5867 C j1| o |l | o | o| o | | o |o C
5868 C \ |/k\| |/ \| / |/ \| |/ \| C
5869 C \i/ \ / \ / / \ / \ C
5871 C (I) (II) (III) (IV) C
5873 C eello5_1 eello5_2 eello5_3 eello5_4 C
5875 C o denotes a local interaction, vertical lines an electrostatic interaction. C
5877 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5878 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5883 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
5885 itk=itortyp(itype(k))
5886 itl=itortyp(itype(l))
5887 itj=itortyp(itype(j))
5892 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5893 cd & eel5_3_num,eel5_4_num)
5897 derx(lll,kkk,iii)=0.0d0
5901 cd eij=facont_hb(jj,i)
5902 cd ekl=facont_hb(kk,k)
5904 cd write (iout,*)'Contacts have occurred for peptide groups',
5905 cd & i,j,' fcont:',eij,' eij',' and ',k,l
5907 C Contribution from the graph I.
5908 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5909 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5910 call transpose2(EUg(1,1,k),auxmat(1,1))
5911 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5912 vv(1)=pizda(1,1)-pizda(2,2)
5913 vv(2)=pizda(1,2)+pizda(2,1)
5914 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5915 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5917 C Explicit gradient in virtual-dihedral angles.
5918 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5919 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5920 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5921 call transpose2(EUgder(1,1,k),auxmat1(1,1))
5922 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5923 vv(1)=pizda(1,1)-pizda(2,2)
5924 vv(2)=pizda(1,2)+pizda(2,1)
5925 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5926 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5927 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5928 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5929 vv(1)=pizda(1,1)-pizda(2,2)
5930 vv(2)=pizda(1,2)+pizda(2,1)
5932 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5933 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5934 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5936 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5937 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5938 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5940 C Cartesian gradient
5944 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5946 vv(1)=pizda(1,1)-pizda(2,2)
5947 vv(2)=pizda(1,2)+pizda(2,1)
5948 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5949 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5950 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5957 C Contribution from graph II
5958 call transpose2(EE(1,1,itk),auxmat(1,1))
5959 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5960 vv(1)=pizda(1,1)+pizda(2,2)
5961 vv(2)=pizda(2,1)-pizda(1,2)
5962 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5963 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5965 C Explicit gradient in virtual-dihedral angles.
5966 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5967 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5968 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5969 vv(1)=pizda(1,1)+pizda(2,2)
5970 vv(2)=pizda(2,1)-pizda(1,2)
5972 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5973 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5974 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5976 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5977 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5978 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5980 C Cartesian gradient
5984 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5986 vv(1)=pizda(1,1)+pizda(2,2)
5987 vv(2)=pizda(2,1)-pizda(1,2)
5988 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5989 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
5990 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5999 C Parallel orientation
6000 C Contribution from graph III
6001 call transpose2(EUg(1,1,l),auxmat(1,1))
6002 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6003 vv(1)=pizda(1,1)-pizda(2,2)
6004 vv(2)=pizda(1,2)+pizda(2,1)
6005 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
6006 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6008 C Explicit gradient in virtual-dihedral angles.
6009 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6010 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
6011 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
6012 call matmat2(AEAderg(1,1,2),auxmat(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(k-1)=g_corr5_loc(k-1)
6016 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
6017 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6018 call transpose2(EUgder(1,1,l),auxmat1(1,1))
6019 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6020 vv(1)=pizda(1,1)-pizda(2,2)
6021 vv(2)=pizda(1,2)+pizda(2,1)
6022 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6023 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
6024 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6025 C Cartesian gradient
6029 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6031 vv(1)=pizda(1,1)-pizda(2,2)
6032 vv(2)=pizda(1,2)+pizda(2,1)
6033 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6034 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
6035 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6041 C Contribution from graph IV
6043 call transpose2(EE(1,1,itl),auxmat(1,1))
6044 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6045 vv(1)=pizda(1,1)+pizda(2,2)
6046 vv(2)=pizda(2,1)-pizda(1,2)
6047 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
6048 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6050 C Explicit gradient in virtual-dihedral angles.
6051 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6052 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
6053 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6054 vv(1)=pizda(1,1)+pizda(2,2)
6055 vv(2)=pizda(2,1)-pizda(1,2)
6056 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6057 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
6058 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
6059 C Cartesian gradient
6063 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6065 vv(1)=pizda(1,1)+pizda(2,2)
6066 vv(2)=pizda(2,1)-pizda(1,2)
6067 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6068 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
6069 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6075 C Antiparallel orientation
6076 C Contribution from graph III
6078 call transpose2(EUg(1,1,j),auxmat(1,1))
6079 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6080 vv(1)=pizda(1,1)-pizda(2,2)
6081 vv(2)=pizda(1,2)+pizda(2,1)
6082 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
6083 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6085 C Explicit gradient in virtual-dihedral angles.
6086 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6087 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
6088 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
6089 call matmat2(AEAderg(1,1,2),auxmat(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(k-1)=g_corr5_loc(k-1)
6093 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
6094 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6095 call transpose2(EUgder(1,1,j),auxmat1(1,1))
6096 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6097 vv(1)=pizda(1,1)-pizda(2,2)
6098 vv(2)=pizda(1,2)+pizda(2,1)
6099 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6100 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
6101 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6102 C Cartesian gradient
6106 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6108 vv(1)=pizda(1,1)-pizda(2,2)
6109 vv(2)=pizda(1,2)+pizda(2,1)
6110 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6111 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
6112 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6118 C Contribution from graph IV
6120 call transpose2(EE(1,1,itj),auxmat(1,1))
6121 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6122 vv(1)=pizda(1,1)+pizda(2,2)
6123 vv(2)=pizda(2,1)-pizda(1,2)
6124 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6125 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6127 C Explicit gradient in virtual-dihedral angles.
6128 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6129 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6130 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6131 vv(1)=pizda(1,1)+pizda(2,2)
6132 vv(2)=pizda(2,1)-pizda(1,2)
6133 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6134 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6135 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6136 C Cartesian gradient
6140 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6142 vv(1)=pizda(1,1)+pizda(2,2)
6143 vv(2)=pizda(2,1)-pizda(1,2)
6144 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6145 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6146 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6153 eel5=eello5_1+eello5_2+eello5_3+eello5_4
6154 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6155 cd write (2,*) 'ijkl',i,j,k,l
6156 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6157 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
6159 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6160 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6161 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6162 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6164 if (j.lt.nres-1) then
6171 if (l.lt.nres-1) then
6181 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6183 ggg1(ll)=eel5*g_contij(ll,1)
6184 ggg2(ll)=eel5*g_contij(ll,2)
6185 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6186 ghalf=0.5d0*ggg1(ll)
6188 gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6189 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6190 gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6191 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6192 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6193 ghalf=0.5d0*ggg2(ll)
6195 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6196 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6197 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6198 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6203 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6204 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6209 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6210 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6216 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6221 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6225 cd write (2,*) iii,g_corr5_loc(iii)
6229 cd write (2,*) 'ekont',ekont
6230 cd write (iout,*) 'eello5',ekont*eel5
6233 c--------------------------------------------------------------------------
6234 double precision function eello6(i,j,k,l,jj,kk)
6235 implicit real*8 (a-h,o-z)
6236 include 'DIMENSIONS'
6237 include 'DIMENSIONS.ZSCOPT'
6238 include 'COMMON.IOUNITS'
6239 include 'COMMON.CHAIN'
6240 include 'COMMON.DERIV'
6241 include 'COMMON.INTERACT'
6242 include 'COMMON.CONTACTS'
6243 include 'COMMON.TORSION'
6244 include 'COMMON.VAR'
6245 include 'COMMON.GEO'
6246 include 'COMMON.FFIELD'
6247 double precision ggg1(3),ggg2(3)
6248 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6253 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6261 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6262 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6266 derx(lll,kkk,iii)=0.0d0
6270 cd eij=facont_hb(jj,i)
6271 cd ekl=facont_hb(kk,k)
6277 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6278 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6279 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6280 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6281 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6282 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6284 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6285 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6286 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6287 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6288 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6289 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6293 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6295 C If turn contributions are considered, they will be handled separately.
6296 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6297 cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6298 cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6299 cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6300 cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6301 cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6302 cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6305 if (j.lt.nres-1) then
6312 if (l.lt.nres-1) then
6320 ggg1(ll)=eel6*g_contij(ll,1)
6321 ggg2(ll)=eel6*g_contij(ll,2)
6322 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6323 ghalf=0.5d0*ggg1(ll)
6325 gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6326 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6327 gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6328 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6329 ghalf=0.5d0*ggg2(ll)
6330 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6332 gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6333 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6334 gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6335 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6340 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6341 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6346 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6347 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6353 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6358 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6362 cd write (2,*) iii,g_corr6_loc(iii)
6366 cd write (2,*) 'ekont',ekont
6367 cd write (iout,*) 'eello6',ekont*eel6
6370 c--------------------------------------------------------------------------
6371 double precision function eello6_graph1(i,j,k,l,imat,swap)
6372 implicit real*8 (a-h,o-z)
6373 include 'DIMENSIONS'
6374 include 'DIMENSIONS.ZSCOPT'
6375 include 'COMMON.IOUNITS'
6376 include 'COMMON.CHAIN'
6377 include 'COMMON.DERIV'
6378 include 'COMMON.INTERACT'
6379 include 'COMMON.CONTACTS'
6380 include 'COMMON.TORSION'
6381 include 'COMMON.VAR'
6382 include 'COMMON.GEO'
6383 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6387 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6389 C Parallel Antiparallel C
6395 C \ j|/k\| / \ |/k\|l / C
6400 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6401 itk=itortyp(itype(k))
6402 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6403 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6404 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6405 call transpose2(EUgC(1,1,k),auxmat(1,1))
6406 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6407 vv1(1)=pizda1(1,1)-pizda1(2,2)
6408 vv1(2)=pizda1(1,2)+pizda1(2,1)
6409 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6410 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6411 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6412 s5=scalar2(vv(1),Dtobr2(1,i))
6413 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6414 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6415 if (.not. calc_grad) return
6416 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6417 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6418 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6419 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6420 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6421 & +scalar2(vv(1),Dtobr2der(1,i)))
6422 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6423 vv1(1)=pizda1(1,1)-pizda1(2,2)
6424 vv1(2)=pizda1(1,2)+pizda1(2,1)
6425 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6426 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6428 g_corr6_loc(l-1)=g_corr6_loc(l-1)
6429 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6430 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6431 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6432 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6434 g_corr6_loc(j-1)=g_corr6_loc(j-1)
6435 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6436 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6437 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6438 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6440 call transpose2(EUgCder(1,1,k),auxmat(1,1))
6441 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6442 vv1(1)=pizda1(1,1)-pizda1(2,2)
6443 vv1(2)=pizda1(1,2)+pizda1(2,1)
6444 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6445 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6446 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6447 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6456 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6457 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6458 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6459 call transpose2(EUgC(1,1,k),auxmat(1,1))
6460 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6462 vv1(1)=pizda1(1,1)-pizda1(2,2)
6463 vv1(2)=pizda1(1,2)+pizda1(2,1)
6464 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6465 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6466 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6467 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6468 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6469 s5=scalar2(vv(1),Dtobr2(1,i))
6470 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6476 c----------------------------------------------------------------------------
6477 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6478 implicit real*8 (a-h,o-z)
6479 include 'DIMENSIONS'
6480 include 'DIMENSIONS.ZSCOPT'
6481 include 'COMMON.IOUNITS'
6482 include 'COMMON.CHAIN'
6483 include 'COMMON.DERIV'
6484 include 'COMMON.INTERACT'
6485 include 'COMMON.CONTACTS'
6486 include 'COMMON.TORSION'
6487 include 'COMMON.VAR'
6488 include 'COMMON.GEO'
6490 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6491 & auxvec1(2),auxvec2(2),auxmat1(2,2)
6494 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6496 C Parallel Antiparallel C
6502 C \ j|/k\| \ |/k\|l C
6507 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6508 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6509 C AL 7/4/01 s1 would occur in the sixth-order moment,
6510 C but not in a cluster cumulant
6512 s1=dip(1,jj,i)*dip(1,kk,k)
6514 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6515 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6516 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6517 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6518 call transpose2(EUg(1,1,k),auxmat(1,1))
6519 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6520 vv(1)=pizda(1,1)-pizda(2,2)
6521 vv(2)=pizda(1,2)+pizda(2,1)
6522 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6523 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6525 eello6_graph2=-(s1+s2+s3+s4)
6527 eello6_graph2=-(s2+s3+s4)
6530 if (.not. calc_grad) return
6531 C Derivatives in gamma(i-1)
6534 s1=dipderg(1,jj,i)*dip(1,kk,k)
6536 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6537 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6538 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6539 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6541 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6543 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6545 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6547 C Derivatives in gamma(k-1)
6549 s1=dip(1,jj,i)*dipderg(1,kk,k)
6551 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6552 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6553 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6554 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6555 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6556 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6557 vv(1)=pizda(1,1)-pizda(2,2)
6558 vv(2)=pizda(1,2)+pizda(2,1)
6559 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6561 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6563 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6565 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6566 C Derivatives in gamma(j-1) or gamma(l-1)
6569 s1=dipderg(3,jj,i)*dip(1,kk,k)
6571 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6572 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6573 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6574 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6575 vv(1)=pizda(1,1)-pizda(2,2)
6576 vv(2)=pizda(1,2)+pizda(2,1)
6577 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6580 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6582 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6585 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6586 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6588 C Derivatives in gamma(l-1) or gamma(j-1)
6591 s1=dip(1,jj,i)*dipderg(3,kk,k)
6593 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6594 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6595 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6596 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6597 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6598 vv(1)=pizda(1,1)-pizda(2,2)
6599 vv(2)=pizda(1,2)+pizda(2,1)
6600 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6603 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6605 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6608 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6609 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6611 C Cartesian derivatives.
6613 write (2,*) 'In eello6_graph2'
6615 write (2,*) 'iii=',iii
6617 write (2,*) 'kkk=',kkk
6619 write (2,'(3(2f10.5),5x)')
6620 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6630 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6632 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6635 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6637 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6638 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6640 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6641 call transpose2(EUg(1,1,k),auxmat(1,1))
6642 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6644 vv(1)=pizda(1,1)-pizda(2,2)
6645 vv(2)=pizda(1,2)+pizda(2,1)
6646 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6647 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6649 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6651 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6654 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6656 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6663 c----------------------------------------------------------------------------
6664 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6665 implicit real*8 (a-h,o-z)
6666 include 'DIMENSIONS'
6667 include 'DIMENSIONS.ZSCOPT'
6668 include 'COMMON.IOUNITS'
6669 include 'COMMON.CHAIN'
6670 include 'COMMON.DERIV'
6671 include 'COMMON.INTERACT'
6672 include 'COMMON.CONTACTS'
6673 include 'COMMON.TORSION'
6674 include 'COMMON.VAR'
6675 include 'COMMON.GEO'
6676 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6678 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6680 C Parallel Antiparallel C
6686 C j|/k\| / |/k\|l / C
6691 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6693 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6694 C energy moment and not to the cluster cumulant.
6695 iti=itortyp(itype(i))
6696 if (j.lt.nres-1) then
6697 itj1=itortyp(itype(j+1))
6701 itk=itortyp(itype(k))
6702 itk1=itortyp(itype(k+1))
6703 if (l.lt.nres-1) then
6704 itl1=itortyp(itype(l+1))
6709 s1=dip(4,jj,i)*dip(4,kk,k)
6711 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6712 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6713 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6714 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6715 call transpose2(EE(1,1,itk),auxmat(1,1))
6716 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6717 vv(1)=pizda(1,1)+pizda(2,2)
6718 vv(2)=pizda(2,1)-pizda(1,2)
6719 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6720 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6722 eello6_graph3=-(s1+s2+s3+s4)
6724 eello6_graph3=-(s2+s3+s4)
6727 if (.not. calc_grad) return
6728 C Derivatives in gamma(k-1)
6729 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6730 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6731 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6732 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6733 C Derivatives in gamma(l-1)
6734 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6735 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6736 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6737 vv(1)=pizda(1,1)+pizda(2,2)
6738 vv(2)=pizda(2,1)-pizda(1,2)
6739 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6740 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6741 C Cartesian derivatives.
6747 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6749 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6752 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6754 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6755 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6757 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6758 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6760 vv(1)=pizda(1,1)+pizda(2,2)
6761 vv(2)=pizda(2,1)-pizda(1,2)
6762 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6764 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6766 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6769 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6771 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6773 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6779 c----------------------------------------------------------------------------
6780 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6781 implicit real*8 (a-h,o-z)
6782 include 'DIMENSIONS'
6783 include 'DIMENSIONS.ZSCOPT'
6784 include 'COMMON.IOUNITS'
6785 include 'COMMON.CHAIN'
6786 include 'COMMON.DERIV'
6787 include 'COMMON.INTERACT'
6788 include 'COMMON.CONTACTS'
6789 include 'COMMON.TORSION'
6790 include 'COMMON.VAR'
6791 include 'COMMON.GEO'
6792 include 'COMMON.FFIELD'
6793 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6794 & auxvec1(2),auxmat1(2,2)
6796 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6798 C Parallel Antiparallel C
6804 C \ j|/k\| \ |/k\|l C
6809 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6811 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6812 C energy moment and not to the cluster cumulant.
6813 cd write (2,*) 'eello_graph4: wturn6',wturn6
6814 iti=itortyp(itype(i))
6815 itj=itortyp(itype(j))
6816 if (j.lt.nres-1) then
6817 itj1=itortyp(itype(j+1))
6821 itk=itortyp(itype(k))
6822 if (k.lt.nres-1) then
6823 itk1=itortyp(itype(k+1))
6827 itl=itortyp(itype(l))
6828 if (l.lt.nres-1) then
6829 itl1=itortyp(itype(l+1))
6833 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6834 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6835 cd & ' itl',itl,' itl1',itl1
6838 s1=dip(3,jj,i)*dip(3,kk,k)
6840 s1=dip(2,jj,j)*dip(2,kk,l)
6843 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6844 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6846 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6847 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6849 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6850 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6852 call transpose2(EUg(1,1,k),auxmat(1,1))
6853 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6854 vv(1)=pizda(1,1)-pizda(2,2)
6855 vv(2)=pizda(2,1)+pizda(1,2)
6856 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6857 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6859 eello6_graph4=-(s1+s2+s3+s4)
6861 eello6_graph4=-(s2+s3+s4)
6863 if (.not. calc_grad) return
6864 C Derivatives in gamma(i-1)
6868 s1=dipderg(2,jj,i)*dip(3,kk,k)
6870 s1=dipderg(4,jj,j)*dip(2,kk,l)
6873 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6875 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6876 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6878 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6879 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6881 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6882 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6883 cd write (2,*) 'turn6 derivatives'
6885 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6887 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6891 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6893 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6897 C Derivatives in gamma(k-1)
6900 s1=dip(3,jj,i)*dipderg(2,kk,k)
6902 s1=dip(2,jj,j)*dipderg(4,kk,l)
6905 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6906 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6908 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6909 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6911 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6912 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6914 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6915 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6916 vv(1)=pizda(1,1)-pizda(2,2)
6917 vv(2)=pizda(2,1)+pizda(1,2)
6918 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6919 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6921 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6923 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6927 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6929 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6932 C Derivatives in gamma(j-1) or gamma(l-1)
6933 if (l.eq.j+1 .and. l.gt.1) then
6934 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6935 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6936 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6937 vv(1)=pizda(1,1)-pizda(2,2)
6938 vv(2)=pizda(2,1)+pizda(1,2)
6939 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6940 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6941 else if (j.gt.1) then
6942 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6943 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6944 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6945 vv(1)=pizda(1,1)-pizda(2,2)
6946 vv(2)=pizda(2,1)+pizda(1,2)
6947 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6948 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6949 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6951 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6954 C Cartesian derivatives.
6961 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6963 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6967 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6969 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6973 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6975 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6977 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6978 & b1(1,itj1),auxvec(1))
6979 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6981 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6982 & b1(1,itl1),auxvec(1))
6983 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6985 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6987 vv(1)=pizda(1,1)-pizda(2,2)
6988 vv(2)=pizda(2,1)+pizda(1,2)
6989 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6991 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6993 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6996 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6999 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
7002 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
7004 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
7006 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7010 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
7012 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
7015 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7017 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
7025 c----------------------------------------------------------------------------
7026 double precision function eello_turn6(i,jj,kk)
7027 implicit real*8 (a-h,o-z)
7028 include 'DIMENSIONS'
7029 include 'DIMENSIONS.ZSCOPT'
7030 include 'COMMON.IOUNITS'
7031 include 'COMMON.CHAIN'
7032 include 'COMMON.DERIV'
7033 include 'COMMON.INTERACT'
7034 include 'COMMON.CONTACTS'
7035 include 'COMMON.TORSION'
7036 include 'COMMON.VAR'
7037 include 'COMMON.GEO'
7038 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
7039 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
7041 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
7042 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
7043 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
7044 C the respective energy moment and not to the cluster cumulant.
7049 iti=itortyp(itype(i))
7050 itk=itortyp(itype(k))
7051 itk1=itortyp(itype(k+1))
7052 itl=itortyp(itype(l))
7053 itj=itortyp(itype(j))
7054 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
7055 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
7056 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7061 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7063 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
7067 derx_turn(lll,kkk,iii)=0.0d0
7074 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7076 cd write (2,*) 'eello6_5',eello6_5
7078 call transpose2(AEA(1,1,1),auxmat(1,1))
7079 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
7080 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
7081 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
7085 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7086 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
7087 s2 = scalar2(b1(1,itk),vtemp1(1))
7089 call transpose2(AEA(1,1,2),atemp(1,1))
7090 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
7091 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
7092 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7096 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
7097 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
7098 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
7100 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
7101 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
7102 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
7103 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
7104 ss13 = scalar2(b1(1,itk),vtemp4(1))
7105 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
7109 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7115 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7117 C Derivatives in gamma(i+2)
7119 call transpose2(AEA(1,1,1),auxmatd(1,1))
7120 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7121 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7122 call transpose2(AEAderg(1,1,2),atempd(1,1))
7123 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7124 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7128 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7129 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7130 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7136 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7137 C Derivatives in gamma(i+3)
7139 call transpose2(AEA(1,1,1),auxmatd(1,1))
7140 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7141 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7142 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7146 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7147 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7148 s2d = scalar2(b1(1,itk),vtemp1d(1))
7150 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7151 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7153 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7155 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7156 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7157 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7167 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7168 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7170 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7171 & -0.5d0*ekont*(s2d+s12d)
7173 C Derivatives in gamma(i+4)
7174 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7175 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7176 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7178 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7179 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7180 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7190 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7192 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7194 C Derivatives in gamma(i+5)
7196 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7197 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7198 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7202 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7203 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7204 s2d = scalar2(b1(1,itk),vtemp1d(1))
7206 call transpose2(AEA(1,1,2),atempd(1,1))
7207 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7208 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7212 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7213 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7215 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7216 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7217 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7227 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7228 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7230 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7231 & -0.5d0*ekont*(s2d+s12d)
7233 C Cartesian derivatives
7238 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7239 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7240 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7244 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7245 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7247 s2d = scalar2(b1(1,itk),vtemp1d(1))
7249 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7250 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7251 s8d = -(atempd(1,1)+atempd(2,2))*
7252 & scalar2(cc(1,1,itl),vtemp2(1))
7256 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7258 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7259 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7266 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7269 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7273 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7274 & - 0.5d0*(s8d+s12d)
7276 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7285 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7287 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7288 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7289 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7290 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7291 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7293 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7294 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7295 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7299 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7300 cd & 16*eel_turn6_num
7302 if (j.lt.nres-1) then
7309 if (l.lt.nres-1) then
7317 ggg1(ll)=eel_turn6*g_contij(ll,1)
7318 ggg2(ll)=eel_turn6*g_contij(ll,2)
7319 ghalf=0.5d0*ggg1(ll)
7321 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7322 & +ekont*derx_turn(ll,2,1)
7323 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7324 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7325 & +ekont*derx_turn(ll,4,1)
7326 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7327 ghalf=0.5d0*ggg2(ll)
7329 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7330 & +ekont*derx_turn(ll,2,2)
7331 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7332 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7333 & +ekont*derx_turn(ll,4,2)
7334 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7339 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7344 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7350 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7355 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7359 cd write (2,*) iii,g_corr6_loc(iii)
7362 eello_turn6=ekont*eel_turn6
7363 cd write (2,*) 'ekont',ekont
7364 cd write (2,*) 'eel_turn6',ekont*eel_turn6
7367 crc-------------------------------------------------
7368 SUBROUTINE MATVEC2(A1,V1,V2)
7369 implicit real*8 (a-h,o-z)
7370 include 'DIMENSIONS'
7371 DIMENSION A1(2,2),V1(2),V2(2)
7375 c 3 VI=VI+A1(I,K)*V1(K)
7379 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7380 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7385 C---------------------------------------
7386 SUBROUTINE MATMAT2(A1,A2,A3)
7387 implicit real*8 (a-h,o-z)
7388 include 'DIMENSIONS'
7389 DIMENSION A1(2,2),A2(2,2),A3(2,2)
7390 c DIMENSION AI3(2,2)
7394 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
7400 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7401 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7402 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7403 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7411 c-------------------------------------------------------------------------
7412 double precision function scalar2(u,v)
7414 double precision u(2),v(2)
7417 scalar2=u(1)*v(1)+u(2)*v(2)
7421 C-----------------------------------------------------------------------------
7423 subroutine transpose2(a,at)
7425 double precision a(2,2),at(2,2)
7432 c--------------------------------------------------------------------------
7433 subroutine transpose(n,a,at)
7436 double precision a(n,n),at(n,n)
7444 C---------------------------------------------------------------------------
7445 subroutine prodmat3(a1,a2,kk,transp,prod)
7448 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7450 crc double precision auxmat(2,2),prod_(2,2)
7453 crc call transpose2(kk(1,1),auxmat(1,1))
7454 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7455 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7457 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7458 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7459 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7460 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7461 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7462 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7463 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7464 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7467 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7468 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7470 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7471 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7472 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7473 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7474 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7475 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7476 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7477 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7480 c call transpose2(a2(1,1),a2t(1,1))
7483 crc print *,((prod_(i,j),i=1,2),j=1,2)
7484 crc print *,((prod(i,j),i=1,2),j=1,2)
7488 C-----------------------------------------------------------------------------
7489 double precision function scalar(u,v)
7491 double precision u(3),v(3)