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 & write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3129 & AKSC(1,iti),AKSC(1,iti)*diff*diff
3130 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
3132 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
3136 diff=vbld(i+nres)-vbldsc0(j,iti)
3137 ud(j)=aksc(j,iti)*diff
3138 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
3152 uprod2=uprod2*u(k)*u(k)
3156 usumsqder=usumsqder+ud(j)*uprod2
3159 & write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
3160 & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
3161 estr=estr+uprod/usum
3163 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
3171 C--------------------------------------------------------------------------
3172 subroutine ebend(etheta)
3174 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3175 C angles gamma and its derivatives in consecutive thetas and gammas.
3177 implicit real*8 (a-h,o-z)
3178 include 'DIMENSIONS'
3179 include 'DIMENSIONS.ZSCOPT'
3180 include 'COMMON.LOCAL'
3181 include 'COMMON.GEO'
3182 include 'COMMON.INTERACT'
3183 include 'COMMON.DERIV'
3184 include 'COMMON.VAR'
3185 include 'COMMON.CHAIN'
3186 include 'COMMON.IOUNITS'
3187 include 'COMMON.NAMES'
3188 include 'COMMON.FFIELD'
3189 common /calcthet/ term1,term2,termm,diffak,ratak,
3190 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3191 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3192 double precision y(2),z(2)
3194 time11=dexp(-2*time)
3197 c write (iout,*) "nres",nres
3198 c write (*,'(a,i2)') 'EBEND ICG=',icg
3199 c write (iout,*) ithet_start,ithet_end
3200 do i=ithet_start,ithet_end
3201 C Zero the energy function and its derivative at 0 or pi.
3202 call splinthet(theta(i),0.5d0*delta,ss,ssd)
3204 c if (i.gt.ithet_start .and.
3205 c & (itel(i-1).eq.0 .or. itel(i-2).eq.0)) goto 1215
3206 c if (i.gt.3 .and. (i.le.4 .or. itel(i-3).ne.0)) then
3214 c if (i.lt.nres .and. itel(i).ne.0) then
3226 call proc_proc(phii,icrc)
3227 if (icrc.eq.1) phii=150.0
3241 call proc_proc(phii1,icrc)
3242 if (icrc.eq.1) phii1=150.0
3254 C Calculate the "mean" value of theta from the part of the distribution
3255 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
3256 C In following comments this theta will be referred to as t_c.
3257 thet_pred_mean=0.0d0
3261 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
3263 c write (iout,*) "thet_pred_mean",thet_pred_mean
3264 dthett=thet_pred_mean*ssd
3265 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
3266 c write (iout,*) "thet_pred_mean",thet_pred_mean
3267 C Derivatives of the "mean" values in gamma1 and gamma2.
3268 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
3269 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
3270 if (theta(i).gt.pi-delta) then
3271 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
3273 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
3274 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3275 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
3277 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
3279 else if (theta(i).lt.delta) then
3280 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
3281 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3282 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
3284 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
3285 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
3288 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
3291 etheta=etheta+ethetai
3292 c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
3293 c & rad2deg*phii,rad2deg*phii1,ethetai
3294 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
3295 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
3296 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
3299 C Ufff.... We've done all this!!!
3302 C---------------------------------------------------------------------------
3303 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
3305 implicit real*8 (a-h,o-z)
3306 include 'DIMENSIONS'
3307 include 'COMMON.LOCAL'
3308 include 'COMMON.IOUNITS'
3309 common /calcthet/ term1,term2,termm,diffak,ratak,
3310 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3311 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3312 C Calculate the contributions to both Gaussian lobes.
3313 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
3314 C The "polynomial part" of the "standard deviation" of this part of
3318 sig=sig*thet_pred_mean+polthet(j,it)
3320 C Derivative of the "interior part" of the "standard deviation of the"
3321 C gamma-dependent Gaussian lobe in t_c.
3322 sigtc=3*polthet(3,it)
3324 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
3327 C Set the parameters of both Gaussian lobes of the distribution.
3328 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
3329 fac=sig*sig+sigc0(it)
3332 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
3333 sigsqtc=-4.0D0*sigcsq*sigtc
3334 c print *,i,sig,sigtc,sigsqtc
3335 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
3336 sigtc=-sigtc/(fac*fac)
3337 C Following variable is sigma(t_c)**(-2)
3338 sigcsq=sigcsq*sigcsq
3340 sig0inv=1.0D0/sig0i**2
3341 delthec=thetai-thet_pred_mean
3342 delthe0=thetai-theta0i
3343 term1=-0.5D0*sigcsq*delthec*delthec
3344 term2=-0.5D0*sig0inv*delthe0*delthe0
3345 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
3346 C NaNs in taking the logarithm. We extract the largest exponent which is added
3347 C to the energy (this being the log of the distribution) at the end of energy
3348 C term evaluation for this virtual-bond angle.
3349 if (term1.gt.term2) then
3351 term2=dexp(term2-termm)
3355 term1=dexp(term1-termm)
3358 C The ratio between the gamma-independent and gamma-dependent lobes of
3359 C the distribution is a Gaussian function of thet_pred_mean too.
3360 diffak=gthet(2,it)-thet_pred_mean
3361 ratak=diffak/gthet(3,it)**2
3362 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
3363 C Let's differentiate it in thet_pred_mean NOW.
3365 C Now put together the distribution terms to make complete distribution.
3366 termexp=term1+ak*term2
3367 termpre=sigc+ak*sig0i
3368 C Contribution of the bending energy from this theta is just the -log of
3369 C the sum of the contributions from the two lobes and the pre-exponential
3370 C factor. Simple enough, isn't it?
3371 ethetai=(-dlog(termexp)-termm+dlog(termpre))
3372 C NOW the derivatives!!!
3373 C 6/6/97 Take into account the deformation.
3374 E_theta=(delthec*sigcsq*term1
3375 & +ak*delthe0*sig0inv*term2)/termexp
3376 E_tc=((sigtc+aktc*sig0i)/termpre
3377 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
3378 & aktc*term2)/termexp)
3381 c-----------------------------------------------------------------------------
3382 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
3383 implicit real*8 (a-h,o-z)
3384 include 'DIMENSIONS'
3385 include 'COMMON.LOCAL'
3386 include 'COMMON.IOUNITS'
3387 common /calcthet/ term1,term2,termm,diffak,ratak,
3388 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3389 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3390 delthec=thetai-thet_pred_mean
3391 delthe0=thetai-theta0i
3392 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
3393 t3 = thetai-thet_pred_mean
3397 t14 = t12+t6*sigsqtc
3399 t21 = thetai-theta0i
3405 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
3406 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
3407 & *(-t12*t9-ak*sig0inv*t27)
3411 C--------------------------------------------------------------------------
3412 subroutine ebend(etheta)
3414 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3415 C angles gamma and its derivatives in consecutive thetas and gammas.
3416 C ab initio-derived potentials from
3417 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
3419 implicit real*8 (a-h,o-z)
3420 include 'DIMENSIONS'
3421 include 'DIMENSIONS.ZSCOPT'
3422 include 'COMMON.LOCAL'
3423 include 'COMMON.GEO'
3424 include 'COMMON.INTERACT'
3425 include 'COMMON.DERIV'
3426 include 'COMMON.VAR'
3427 include 'COMMON.CHAIN'
3428 include 'COMMON.IOUNITS'
3429 include 'COMMON.NAMES'
3430 include 'COMMON.FFIELD'
3431 include 'COMMON.CONTROL'
3432 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
3433 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
3434 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
3435 & sinph1ph2(maxdouble,maxdouble)
3436 logical lprn /.false./, lprn1 /.false./
3438 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
3439 do i=ithet_start,ithet_end
3443 theti2=0.5d0*theta(i)
3444 ityp2=ithetyp(itype(i-1))
3446 coskt(k)=dcos(k*theti2)
3447 sinkt(k)=dsin(k*theti2)
3452 if (phii.ne.phii) phii=150.0
3456 ityp1=ithetyp(itype(i-2))
3458 cosph1(k)=dcos(k*phii)
3459 sinph1(k)=dsin(k*phii)
3472 if (phii1.ne.phii1) phii1=150.0
3477 ityp3=ithetyp(itype(i))
3479 cosph2(k)=dcos(k*phii1)
3480 sinph2(k)=dsin(k*phii1)
3490 c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
3491 c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
3493 ethetai=aa0thet(ityp1,ityp2,ityp3)
3496 ccl=cosph1(l)*cosph2(k-l)
3497 ssl=sinph1(l)*sinph2(k-l)
3498 scl=sinph1(l)*cosph2(k-l)
3499 csl=cosph1(l)*sinph2(k-l)
3500 cosph1ph2(l,k)=ccl-ssl
3501 cosph1ph2(k,l)=ccl+ssl
3502 sinph1ph2(l,k)=scl+csl
3503 sinph1ph2(k,l)=scl-csl
3507 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
3508 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
3509 write (iout,*) "coskt and sinkt"
3511 write (iout,*) k,coskt(k),sinkt(k)
3515 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
3516 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
3519 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
3520 & " ethetai",ethetai
3523 write (iout,*) "cosph and sinph"
3525 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
3527 write (iout,*) "cosph1ph2 and sinph2ph2"
3530 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
3531 & sinph1ph2(l,k),sinph1ph2(k,l)
3534 write(iout,*) "ethetai",ethetai
3538 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
3539 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
3540 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
3541 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
3542 ethetai=ethetai+sinkt(m)*aux
3543 dethetai=dethetai+0.5d0*m*aux*coskt(m)
3544 dephii=dephii+k*sinkt(m)*(
3545 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
3546 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
3547 dephii1=dephii1+k*sinkt(m)*(
3548 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
3549 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
3551 & write (iout,*) "m",m," k",k," bbthet",
3552 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
3553 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
3554 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
3555 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3559 & write(iout,*) "ethetai",ethetai
3563 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3564 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
3565 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3566 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
3567 ethetai=ethetai+sinkt(m)*aux
3568 dethetai=dethetai+0.5d0*m*coskt(m)*aux
3569 dephii=dephii+l*sinkt(m)*(
3570 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
3571 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3572 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3573 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3574 dephii1=dephii1+(k-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))
3580 write (iout,*) "m",m," k",k," l",l," ffthet",
3581 & ffthet(l,k,m,ityp1,ityp2,ityp3),
3582 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
3583 & ggthet(l,k,m,ityp1,ityp2,ityp3),
3584 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3585 write (iout,*) cosph1ph2(l,k)*sinkt(m),
3586 & cosph1ph2(k,l)*sinkt(m),
3587 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
3594 if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
3595 & 'ebe',i,theta(i)*rad2deg,phii*rad2deg,
3596 & phii1*rad2deg,ethetai
3598 etheta=etheta+ethetai
3600 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3601 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3602 gloc(nphi+i-2,icg)=wang*dethetai
3608 c-----------------------------------------------------------------------------
3609 subroutine esc(escloc)
3610 C Calculate the local energy of a side chain and its derivatives in the
3611 C corresponding virtual-bond valence angles THETA and the spherical angles
3613 implicit real*8 (a-h,o-z)
3614 include 'DIMENSIONS'
3615 include 'DIMENSIONS.ZSCOPT'
3616 include 'COMMON.GEO'
3617 include 'COMMON.LOCAL'
3618 include 'COMMON.VAR'
3619 include 'COMMON.INTERACT'
3620 include 'COMMON.DERIV'
3621 include 'COMMON.CHAIN'
3622 include 'COMMON.IOUNITS'
3623 include 'COMMON.NAMES'
3624 include 'COMMON.FFIELD'
3625 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3626 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
3627 common /sccalc/ time11,time12,time112,theti,it,nlobit
3630 c write (iout,'(a)') 'ESC'
3631 do i=loc_start,loc_end
3633 if (it.eq.10) goto 1
3635 c print *,'i=',i,' it=',it,' nlobit=',nlobit
3636 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3637 theti=theta(i+1)-pipol
3641 c write (iout,*) "i",i," x",x(1),x(2),x(3)
3643 if (x(2).gt.pi-delta) then
3647 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3649 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3650 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3652 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3653 & ddersc0(1),dersc(1))
3654 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3655 & ddersc0(3),dersc(3))
3657 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3659 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3660 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3661 & dersc0(2),esclocbi,dersc02)
3662 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3664 call splinthet(x(2),0.5d0*delta,ss,ssd)
3669 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3671 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3672 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3674 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3676 c write (iout,*) escloci
3677 else if (x(2).lt.delta) then
3681 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3683 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3684 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3686 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3687 & ddersc0(1),dersc(1))
3688 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3689 & ddersc0(3),dersc(3))
3691 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3693 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3694 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3695 & dersc0(2),esclocbi,dersc02)
3696 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3701 call splinthet(x(2),0.5d0*delta,ss,ssd)
3703 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3705 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3706 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3708 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3709 c write (iout,*) escloci
3711 call enesc(x,escloci,dersc,ddummy,.false.)
3714 escloc=escloc+escloci
3715 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3717 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3719 gloc(ialph(i,1),icg)=wscloc*dersc(2)
3720 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3725 C---------------------------------------------------------------------------
3726 subroutine enesc(x,escloci,dersc,ddersc,mixed)
3727 implicit real*8 (a-h,o-z)
3728 include 'DIMENSIONS'
3729 include 'COMMON.GEO'
3730 include 'COMMON.LOCAL'
3731 include 'COMMON.IOUNITS'
3732 common /sccalc/ time11,time12,time112,theti,it,nlobit
3733 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3734 double precision contr(maxlob,-1:1)
3736 c write (iout,*) 'it=',it,' nlobit=',nlobit
3740 if (mixed) ddersc(j)=0.0d0
3744 C Because of periodicity of the dependence of the SC energy in omega we have
3745 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3746 C To avoid underflows, first compute & store the exponents.
3754 z(k)=x(k)-censc(k,j,it)
3759 Axk=Axk+gaussc(l,k,j,it)*z(l)
3765 expfac=expfac+Ax(k,j,iii)*z(k)
3773 C As in the case of ebend, we want to avoid underflows in exponentiation and
3774 C subsequent NaNs and INFs in energy calculation.
3775 C Find the largest exponent
3779 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3783 cd print *,'it=',it,' emin=',emin
3785 C Compute the contribution to SC energy and derivatives
3789 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
3790 cd print *,'j=',j,' expfac=',expfac
3791 escloc_i=escloc_i+expfac
3793 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3797 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3798 & +gaussc(k,2,j,it))*expfac
3805 dersc(1)=dersc(1)/cos(theti)**2
3806 ddersc(1)=ddersc(1)/cos(theti)**2
3809 escloci=-(dlog(escloc_i)-emin)
3811 dersc(j)=dersc(j)/escloc_i
3815 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3820 C------------------------------------------------------------------------------
3821 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3822 implicit real*8 (a-h,o-z)
3823 include 'DIMENSIONS'
3824 include 'COMMON.GEO'
3825 include 'COMMON.LOCAL'
3826 include 'COMMON.IOUNITS'
3827 common /sccalc/ time11,time12,time112,theti,it,nlobit
3828 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3829 double precision contr(maxlob)
3840 z(k)=x(k)-censc(k,j,it)
3846 Axk=Axk+gaussc(l,k,j,it)*z(l)
3852 expfac=expfac+Ax(k,j)*z(k)
3857 C As in the case of ebend, we want to avoid underflows in exponentiation and
3858 C subsequent NaNs and INFs in energy calculation.
3859 C Find the largest exponent
3862 if (emin.gt.contr(j)) emin=contr(j)
3866 C Compute the contribution to SC energy and derivatives
3870 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
3871 escloc_i=escloc_i+expfac
3873 dersc(k)=dersc(k)+Ax(k,j)*expfac
3875 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3876 & +gaussc(1,2,j,it))*expfac
3880 dersc(1)=dersc(1)/cos(theti)**2
3881 dersc12=dersc12/cos(theti)**2
3882 escloci=-(dlog(escloc_i)-emin)
3884 dersc(j)=dersc(j)/escloc_i
3886 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3890 c----------------------------------------------------------------------------------
3891 subroutine esc(escloc)
3892 C Calculate the local energy of a side chain and its derivatives in the
3893 C corresponding virtual-bond valence angles THETA and the spherical angles
3894 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3895 C added by Urszula Kozlowska. 07/11/2007
3897 implicit real*8 (a-h,o-z)
3898 include 'DIMENSIONS'
3899 include 'DIMENSIONS.ZSCOPT'
3900 include 'COMMON.GEO'
3901 include 'COMMON.LOCAL'
3902 include 'COMMON.VAR'
3903 include 'COMMON.SCROT'
3904 include 'COMMON.INTERACT'
3905 include 'COMMON.DERIV'
3906 include 'COMMON.CHAIN'
3907 include 'COMMON.IOUNITS'
3908 include 'COMMON.NAMES'
3909 include 'COMMON.FFIELD'
3910 include 'COMMON.CONTROL'
3911 include 'COMMON.VECTORS'
3912 double precision x_prime(3),y_prime(3),z_prime(3)
3913 & , sumene,dsc_i,dp2_i,x(65),
3914 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3915 & de_dxx,de_dyy,de_dzz,de_dt
3916 double precision s1_t,s1_6_t,s2_t,s2_6_t
3918 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3919 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3920 & dt_dCi(3),dt_dCi1(3)
3921 common /sccalc/ time11,time12,time112,theti,it,nlobit
3924 do i=loc_start,loc_end
3925 costtab(i+1) =dcos(theta(i+1))
3926 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3927 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3928 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3929 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3930 cosfac=dsqrt(cosfac2)
3931 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3932 sinfac=dsqrt(sinfac2)
3934 if (it.eq.10) goto 1
3936 C Compute the axes of tghe local cartesian coordinates system; store in
3937 c x_prime, y_prime and z_prime
3944 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3945 C & dc_norm(3,i+nres)
3947 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3948 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3951 z_prime(j) = -uz(j,i-1)
3954 c write (2,*) "x_prime",(x_prime(j),j=1,3)
3955 c write (2,*) "y_prime",(y_prime(j),j=1,3)
3956 c write (2,*) "z_prime",(z_prime(j),j=1,3)
3957 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3958 c & " xy",scalar(x_prime(1),y_prime(1)),
3959 c & " xz",scalar(x_prime(1),z_prime(1)),
3960 c & " yy",scalar(y_prime(1),y_prime(1)),
3961 c & " yz",scalar(y_prime(1),z_prime(1)),
3962 c & " zz",scalar(z_prime(1),z_prime(1))
3964 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3965 C to local coordinate system. Store in xx, yy, zz.
3971 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3972 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3973 zz = zz + z_prime(j)*dc_norm(j,i+nres)
3980 C Compute the energy of the ith side cbain
3982 c write (2,*) "xx",xx," yy",yy," zz",zz
3985 x(j) = sc_parmin(j,it)
3988 Cc diagnostics - remove later
3990 yy1 = dsin(alph(2))*dcos(omeg(2))
3991 zz1 = -dsin(alph(2))*dsin(omeg(2))
3992 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3993 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3995 C," --- ", xx_w,yy_w,zz_w
3998 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
3999 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
4001 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
4002 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
4004 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
4005 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
4006 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
4007 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
4008 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
4010 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
4011 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
4012 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
4013 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
4014 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
4016 dsc_i = 0.743d0+x(61)
4018 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4019 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
4020 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4021 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
4022 s1=(1+x(63))/(0.1d0 + dscp1)
4023 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
4024 s2=(1+x(65))/(0.1d0 + dscp2)
4025 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
4026 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
4027 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
4028 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
4030 c & dscp1,dscp2,sumene
4031 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4032 escloc = escloc + sumene
4033 c write (2,*) "escloc",escloc
4034 if (.not. calc_grad) goto 1
4038 C This section to check the numerical derivatives of the energy of ith side
4039 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
4040 C #define DEBUG in the code to turn it on.
4042 write (2,*) "sumene =",sumene
4046 write (2,*) xx,yy,zz
4047 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4048 de_dxx_num=(sumenep-sumene)/aincr
4050 write (2,*) "xx+ sumene from enesc=",sumenep
4053 write (2,*) xx,yy,zz
4054 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4055 de_dyy_num=(sumenep-sumene)/aincr
4057 write (2,*) "yy+ sumene from enesc=",sumenep
4060 write (2,*) xx,yy,zz
4061 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4062 de_dzz_num=(sumenep-sumene)/aincr
4064 write (2,*) "zz+ sumene from enesc=",sumenep
4065 costsave=cost2tab(i+1)
4066 sintsave=sint2tab(i+1)
4067 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
4068 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
4069 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4070 de_dt_num=(sumenep-sumene)/aincr
4071 write (2,*) " t+ sumene from enesc=",sumenep
4072 cost2tab(i+1)=costsave
4073 sint2tab(i+1)=sintsave
4074 C End of diagnostics section.
4077 C Compute the gradient of esc
4079 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
4080 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
4081 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
4082 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
4083 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
4084 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
4085 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
4086 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
4087 pom1=(sumene3*sint2tab(i+1)+sumene1)
4088 & *(pom_s1/dscp1+pom_s16*dscp1**4)
4089 pom2=(sumene4*cost2tab(i+1)+sumene2)
4090 & *(pom_s2/dscp2+pom_s26*dscp2**4)
4091 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4092 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4093 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4095 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4096 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4097 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4099 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4100 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4101 & +(pom1+pom2)*pom_dx
4103 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4106 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4107 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4108 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4110 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4111 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4112 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4113 & +x(59)*zz**2 +x(60)*xx*zz
4114 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4115 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4116 & +(pom1-pom2)*pom_dy
4118 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4121 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4122 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4123 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4124 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
4125 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
4126 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4127 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4128 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
4130 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4133 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4134 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4135 & +pom1*pom_dt1+pom2*pom_dt2
4137 write(2,*), "de_dt = ", de_dt,de_dt_num
4141 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4142 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4143 cosfac2xx=cosfac2*xx
4144 sinfac2yy=sinfac2*yy
4146 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4148 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4150 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4151 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4152 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4153 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4154 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4155 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4156 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4157 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4158 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4159 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4163 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
4164 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
4167 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4168 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4169 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4171 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4172 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4176 dXX_Ctab(k,i)=dXX_Ci(k)
4177 dXX_C1tab(k,i)=dXX_Ci1(k)
4178 dYY_Ctab(k,i)=dYY_Ci(k)
4179 dYY_C1tab(k,i)=dYY_Ci1(k)
4180 dZZ_Ctab(k,i)=dZZ_Ci(k)
4181 dZZ_C1tab(k,i)=dZZ_Ci1(k)
4182 dXX_XYZtab(k,i)=dXX_XYZ(k)
4183 dYY_XYZtab(k,i)=dYY_XYZ(k)
4184 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4188 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4189 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4190 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4191 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
4192 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4194 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4195 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4196 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4197 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4198 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4199 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4200 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
4201 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4203 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4204 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4206 C to check gradient call subroutine check_grad
4213 c------------------------------------------------------------------------------
4214 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4216 C This procedure calculates two-body contact function g(rij) and its derivative:
4219 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
4222 C where x=(rij-r0ij)/delta
4224 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4227 double precision rij,r0ij,eps0ij,fcont,fprimcont
4228 double precision x,x2,x4,delta
4232 if (x.lt.-1.0D0) then
4235 else if (x.le.1.0D0) then
4238 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4239 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4246 c------------------------------------------------------------------------------
4247 subroutine splinthet(theti,delta,ss,ssder)
4248 implicit real*8 (a-h,o-z)
4249 include 'DIMENSIONS'
4250 include 'DIMENSIONS.ZSCOPT'
4251 include 'COMMON.VAR'
4252 include 'COMMON.GEO'
4255 if (theti.gt.pipol) then
4256 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4258 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4263 c------------------------------------------------------------------------------
4264 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4266 double precision x,x0,delta,f0,f1,fprim0,f,fprim
4267 double precision ksi,ksi2,ksi3,a1,a2,a3
4268 a1=fprim0*delta/(f1-f0)
4274 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4275 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4278 c------------------------------------------------------------------------------
4279 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4281 double precision x,x0,delta,f0x,f1x,fprim0x,fx
4282 double precision ksi,ksi2,ksi3,a1,a2,a3
4287 a2=3*(f1x-f0x)-2*fprim0x*delta
4288 a3=fprim0x*delta-2*(f1x-f0x)
4289 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4292 C-----------------------------------------------------------------------------
4294 C-----------------------------------------------------------------------------
4295 subroutine etor(etors,edihcnstr,fact)
4296 implicit real*8 (a-h,o-z)
4297 include 'DIMENSIONS'
4298 include 'DIMENSIONS.ZSCOPT'
4299 include 'COMMON.VAR'
4300 include 'COMMON.GEO'
4301 include 'COMMON.LOCAL'
4302 include 'COMMON.TORSION'
4303 include 'COMMON.INTERACT'
4304 include 'COMMON.DERIV'
4305 include 'COMMON.CHAIN'
4306 include 'COMMON.NAMES'
4307 include 'COMMON.IOUNITS'
4308 include 'COMMON.FFIELD'
4309 include 'COMMON.TORCNSTR'
4311 C Set lprn=.true. for debugging
4315 do i=iphi_start,iphi_end
4316 itori=itortyp(itype(i-2))
4317 itori1=itortyp(itype(i-1))
4320 C Proline-Proline pair is a special case...
4321 if (itori.eq.3 .and. itori1.eq.3) then
4322 if (phii.gt.-dwapi3) then
4324 fac=1.0D0/(1.0D0-cosphi)
4325 etorsi=v1(1,3,3)*fac
4326 etorsi=etorsi+etorsi
4327 etors=etors+etorsi-v1(1,3,3)
4328 gloci=gloci-3*fac*etorsi*dsin(3*phii)
4331 v1ij=v1(j+1,itori,itori1)
4332 v2ij=v2(j+1,itori,itori1)
4335 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4336 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4340 v1ij=v1(j,itori,itori1)
4341 v2ij=v2(j,itori,itori1)
4344 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4345 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4349 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4350 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4351 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4352 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4353 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4355 ! 6/20/98 - dihedral angle constraints
4358 itori=idih_constr(i)
4361 if (difi.gt.drange(i)) then
4363 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4364 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4365 else if (difi.lt.-drange(i)) then
4367 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4368 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4370 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4371 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4373 ! write (iout,*) 'edihcnstr',edihcnstr
4376 c------------------------------------------------------------------------------
4378 subroutine etor(etors,edihcnstr,fact)
4379 implicit real*8 (a-h,o-z)
4380 include 'DIMENSIONS'
4381 include 'DIMENSIONS.ZSCOPT'
4382 include 'COMMON.VAR'
4383 include 'COMMON.GEO'
4384 include 'COMMON.LOCAL'
4385 include 'COMMON.TORSION'
4386 include 'COMMON.INTERACT'
4387 include 'COMMON.DERIV'
4388 include 'COMMON.CHAIN'
4389 include 'COMMON.NAMES'
4390 include 'COMMON.IOUNITS'
4391 include 'COMMON.FFIELD'
4392 include 'COMMON.TORCNSTR'
4394 C Set lprn=.true. for debugging
4398 do i=iphi_start,iphi_end
4399 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4400 itori=itortyp(itype(i-2))
4401 itori1=itortyp(itype(i-1))
4404 C Regular cosine and sine terms
4405 do j=1,nterm(itori,itori1)
4406 v1ij=v1(j,itori,itori1)
4407 v2ij=v2(j,itori,itori1)
4410 etors=etors+v1ij*cosphi+v2ij*sinphi
4411 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4415 C E = SUM ----------------------------------- - v1
4416 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4418 cosphi=dcos(0.5d0*phii)
4419 sinphi=dsin(0.5d0*phii)
4420 do j=1,nlor(itori,itori1)
4421 vl1ij=vlor1(j,itori,itori1)
4422 vl2ij=vlor2(j,itori,itori1)
4423 vl3ij=vlor3(j,itori,itori1)
4424 pom=vl2ij*cosphi+vl3ij*sinphi
4425 pom1=1.0d0/(pom*pom+1.0d0)
4426 etors=etors+vl1ij*pom1
4428 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4430 C Subtract the constant term
4431 etors=etors-v0(itori,itori1)
4433 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4434 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4435 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4436 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4437 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4440 ! 6/20/98 - dihedral angle constraints
4443 itori=idih_constr(i)
4445 difi=pinorm(phii-phi0(i))
4447 if (difi.gt.drange(i)) then
4449 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4450 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4451 edihi=0.25d0*ftors*difi**4
4452 else if (difi.lt.-drange(i)) then
4454 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4455 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4456 edihi=0.25d0*ftors*difi**4
4460 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4462 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4463 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4465 ! write (iout,*) 'edihcnstr',edihcnstr
4468 c----------------------------------------------------------------------------
4469 subroutine etor_d(etors_d,fact2)
4470 C 6/23/01 Compute double torsional energy
4471 implicit real*8 (a-h,o-z)
4472 include 'DIMENSIONS'
4473 include 'DIMENSIONS.ZSCOPT'
4474 include 'COMMON.VAR'
4475 include 'COMMON.GEO'
4476 include 'COMMON.LOCAL'
4477 include 'COMMON.TORSION'
4478 include 'COMMON.INTERACT'
4479 include 'COMMON.DERIV'
4480 include 'COMMON.CHAIN'
4481 include 'COMMON.NAMES'
4482 include 'COMMON.IOUNITS'
4483 include 'COMMON.FFIELD'
4484 include 'COMMON.TORCNSTR'
4486 C Set lprn=.true. for debugging
4490 do i=iphi_start,iphi_end-1
4491 if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4493 itori=itortyp(itype(i-2))
4494 itori1=itortyp(itype(i-1))
4495 itori2=itortyp(itype(i))
4500 C Regular cosine and sine terms
4501 do j=1,ntermd_1(itori,itori1,itori2)
4502 v1cij=v1c(1,j,itori,itori1,itori2)
4503 v1sij=v1s(1,j,itori,itori1,itori2)
4504 v2cij=v1c(2,j,itori,itori1,itori2)
4505 v2sij=v1s(2,j,itori,itori1,itori2)
4506 cosphi1=dcos(j*phii)
4507 sinphi1=dsin(j*phii)
4508 cosphi2=dcos(j*phii1)
4509 sinphi2=dsin(j*phii1)
4510 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4511 & v2cij*cosphi2+v2sij*sinphi2
4512 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4513 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4515 do k=2,ntermd_2(itori,itori1,itori2)
4517 v1cdij = v2c(k,l,itori,itori1,itori2)
4518 v2cdij = v2c(l,k,itori,itori1,itori2)
4519 v1sdij = v2s(k,l,itori,itori1,itori2)
4520 v2sdij = v2s(l,k,itori,itori1,itori2)
4521 cosphi1p2=dcos(l*phii+(k-l)*phii1)
4522 cosphi1m2=dcos(l*phii-(k-l)*phii1)
4523 sinphi1p2=dsin(l*phii+(k-l)*phii1)
4524 sinphi1m2=dsin(l*phii-(k-l)*phii1)
4525 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4526 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
4527 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4528 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4529 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4530 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4533 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4534 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4540 c------------------------------------------------------------------------------
4541 subroutine eback_sc_corr(esccor)
4542 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4543 c conformational states; temporarily implemented as differences
4544 c between UNRES torsional potentials (dependent on three types of
4545 c residues) and the torsional potentials dependent on all 20 types
4546 c of residues computed from AM1 energy surfaces of terminally-blocked
4547 c amino-acid residues.
4548 implicit real*8 (a-h,o-z)
4549 include 'DIMENSIONS'
4550 include 'DIMENSIONS.ZSCOPT'
4551 include 'COMMON.VAR'
4552 include 'COMMON.GEO'
4553 include 'COMMON.LOCAL'
4554 include 'COMMON.TORSION'
4555 include 'COMMON.SCCOR'
4556 include 'COMMON.INTERACT'
4557 include 'COMMON.DERIV'
4558 include 'COMMON.CHAIN'
4559 include 'COMMON.NAMES'
4560 include 'COMMON.IOUNITS'
4561 include 'COMMON.FFIELD'
4562 include 'COMMON.CONTROL'
4564 C Set lprn=.true. for debugging
4567 c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
4569 do i=itau_start,itau_end
4571 isccori=isccortyp(itype(i-2))
4572 isccori1=isccortyp(itype(i-1))
4574 cccc Added 9 May 2012
4575 cc Tauangle is torsional engle depending on the value of first digit
4576 c(see comment below)
4577 cc Omicron is flat angle depending on the value of first digit
4578 c(see comment below)
4581 do intertyp=1,3 !intertyp
4582 cc Added 09 May 2012 (Adasko)
4583 cc Intertyp means interaction type of backbone mainchain correlation:
4584 c 1 = SC...Ca...Ca...Ca
4585 c 2 = Ca...Ca...Ca...SC
4586 c 3 = SC...Ca...Ca...SCi
4588 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
4589 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
4590 & (itype(i-1).eq.21)))
4591 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
4592 & .or.(itype(i-2).eq.21)))
4593 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
4594 & (itype(i-1).eq.21)))) cycle
4595 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
4596 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
4598 do j=1,nterm_sccor(isccori,isccori1)
4599 v1ij=v1sccor(j,intertyp,isccori,isccori1)
4600 v2ij=v2sccor(j,intertyp,isccori,isccori1)
4601 cosphi=dcos(j*tauangle(intertyp,i))
4602 sinphi=dsin(j*tauangle(intertyp,i))
4603 esccor=esccor+v1ij*cosphi+v2ij*sinphi
4607 esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
4609 >>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit
4610 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4612 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
4613 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
4614 c &gloc_sc(intertyp,i-3,icg)
4616 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4617 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4618 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
4619 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
4620 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
4624 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
4628 c------------------------------------------------------------------------------
4629 subroutine multibody(ecorr)
4630 C This subroutine calculates multi-body contributions to energy following
4631 C the idea of Skolnick et al. If side chains I and J make a contact and
4632 C at the same time side chains I+1 and J+1 make a contact, an extra
4633 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4634 implicit real*8 (a-h,o-z)
4635 include 'DIMENSIONS'
4636 include 'COMMON.IOUNITS'
4637 include 'COMMON.DERIV'
4638 include 'COMMON.INTERACT'
4639 include 'COMMON.CONTACTS'
4640 double precision gx(3),gx1(3)
4643 C Set lprn=.true. for debugging
4647 write (iout,'(a)') 'Contact function values:'
4649 write (iout,'(i2,20(1x,i2,f10.5))')
4650 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4665 num_conti=num_cont(i)
4666 num_conti1=num_cont(i1)
4671 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4672 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4673 cd & ' ishift=',ishift
4674 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4675 C The system gains extra energy.
4676 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4677 endif ! j1==j+-ishift
4686 c------------------------------------------------------------------------------
4687 double precision function esccorr(i,j,k,l,jj,kk)
4688 implicit real*8 (a-h,o-z)
4689 include 'DIMENSIONS'
4690 include 'COMMON.IOUNITS'
4691 include 'COMMON.DERIV'
4692 include 'COMMON.INTERACT'
4693 include 'COMMON.CONTACTS'
4694 double precision gx(3),gx1(3)
4699 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4700 C Calculate the multi-body contribution to energy.
4701 C Calculate multi-body contributions to the gradient.
4702 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4703 cd & k,l,(gacont(m,kk,k),m=1,3)
4705 gx(m) =ekl*gacont(m,jj,i)
4706 gx1(m)=eij*gacont(m,kk,k)
4707 gradxorr(m,i)=gradxorr(m,i)-gx(m)
4708 gradxorr(m,j)=gradxorr(m,j)+gx(m)
4709 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4710 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4714 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4719 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4725 c------------------------------------------------------------------------------
4727 subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4728 implicit real*8 (a-h,o-z)
4729 include 'DIMENSIONS'
4730 integer dimen1,dimen2,atom,indx
4731 double precision buffer(dimen1,dimen2)
4732 double precision zapas
4733 common /contacts_hb/ zapas(3,20,maxres,7),
4734 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4735 & num_cont_hb(maxres),jcont_hb(20,maxres)
4736 num_kont=num_cont_hb(atom)
4740 buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4743 buffer(i,indx+22)=facont_hb(i,atom)
4744 buffer(i,indx+23)=ees0p(i,atom)
4745 buffer(i,indx+24)=ees0m(i,atom)
4746 buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4748 buffer(1,indx+26)=dfloat(num_kont)
4751 c------------------------------------------------------------------------------
4752 subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4753 implicit real*8 (a-h,o-z)
4754 include 'DIMENSIONS'
4755 integer dimen1,dimen2,atom,indx
4756 double precision buffer(dimen1,dimen2)
4757 double precision zapas
4758 common /contacts_hb/ zapas(3,20,maxres,7),
4759 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4760 & num_cont_hb(maxres),jcont_hb(20,maxres)
4761 num_kont=buffer(1,indx+26)
4762 num_kont_old=num_cont_hb(atom)
4763 num_cont_hb(atom)=num_kont+num_kont_old
4768 zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4771 facont_hb(ii,atom)=buffer(i,indx+22)
4772 ees0p(ii,atom)=buffer(i,indx+23)
4773 ees0m(ii,atom)=buffer(i,indx+24)
4774 jcont_hb(ii,atom)=buffer(i,indx+25)
4778 c------------------------------------------------------------------------------
4780 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4781 C This subroutine calculates multi-body contributions to hydrogen-bonding
4782 implicit real*8 (a-h,o-z)
4783 include 'DIMENSIONS'
4784 include 'DIMENSIONS.ZSCOPT'
4785 include 'COMMON.IOUNITS'
4787 include 'COMMON.INFO'
4789 include 'COMMON.FFIELD'
4790 include 'COMMON.DERIV'
4791 include 'COMMON.INTERACT'
4792 include 'COMMON.CONTACTS'
4794 parameter (max_cont=maxconts)
4795 parameter (max_dim=2*(8*3+2))
4796 parameter (msglen1=max_cont*max_dim*4)
4797 parameter (msglen2=2*msglen1)
4798 integer source,CorrelType,CorrelID,Error
4799 double precision buffer(max_cont,max_dim)
4801 double precision gx(3),gx1(3)
4804 C Set lprn=.true. for debugging
4809 if (fgProcs.le.1) goto 30
4811 write (iout,'(a)') 'Contact function values:'
4813 write (iout,'(2i3,50(1x,i2,f5.2))')
4814 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4815 & j=1,num_cont_hb(i))
4818 C Caution! Following code assumes that electrostatic interactions concerning
4819 C a given atom are split among at most two processors!
4829 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4832 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4833 if (MyRank.gt.0) then
4834 C Send correlation contributions to the preceding processor
4836 nn=num_cont_hb(iatel_s)
4837 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4838 cd write (iout,*) 'The BUFFER array:'
4840 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4842 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4844 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4845 C Clear the contacts of the atom passed to the neighboring processor
4846 nn=num_cont_hb(iatel_s+1)
4848 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4850 num_cont_hb(iatel_s)=0
4852 cd write (iout,*) 'Processor ',MyID,MyRank,
4853 cd & ' is sending correlation contribution to processor',MyID-1,
4854 cd & ' msglen=',msglen
4855 cd write (*,*) 'Processor ',MyID,MyRank,
4856 cd & ' is sending correlation contribution to processor',MyID-1,
4857 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4858 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4859 cd write (iout,*) 'Processor ',MyID,
4860 cd & ' has sent correlation contribution to processor',MyID-1,
4861 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4862 cd write (*,*) 'Processor ',MyID,
4863 cd & ' has sent correlation contribution to processor',MyID-1,
4864 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4866 endif ! (MyRank.gt.0)
4870 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4871 if (MyRank.lt.fgProcs-1) then
4872 C Receive correlation contributions from the next processor
4874 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4875 cd write (iout,*) 'Processor',MyID,
4876 cd & ' is receiving correlation contribution from processor',MyID+1,
4877 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4878 cd write (*,*) 'Processor',MyID,
4879 cd & ' is receiving correlation contribution from processor',MyID+1,
4880 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4882 do while (nbytes.le.0)
4883 call mp_probe(MyID+1,CorrelType,nbytes)
4885 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4886 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4887 cd write (iout,*) 'Processor',MyID,
4888 cd & ' has received correlation contribution from processor',MyID+1,
4889 cd & ' msglen=',msglen,' nbytes=',nbytes
4890 cd write (iout,*) 'The received BUFFER array:'
4892 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4894 if (msglen.eq.msglen1) then
4895 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4896 else if (msglen.eq.msglen2) then
4897 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4898 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4901 & 'ERROR!!!! message length changed while processing correlations.'
4903 & 'ERROR!!!! message length changed while processing correlations.'
4904 call mp_stopall(Error)
4905 endif ! msglen.eq.msglen1
4906 endif ! MyRank.lt.fgProcs-1
4913 write (iout,'(a)') 'Contact function values:'
4915 write (iout,'(2i3,50(1x,i2,f5.2))')
4916 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4917 & j=1,num_cont_hb(i))
4921 C Remove the loop below after debugging !!!
4928 C Calculate the local-electrostatic correlation terms
4929 do i=iatel_s,iatel_e+1
4931 num_conti=num_cont_hb(i)
4932 num_conti1=num_cont_hb(i+1)
4937 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4938 c & ' jj=',jj,' kk=',kk
4939 if (j1.eq.j+1 .or. j1.eq.j-1) then
4940 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4941 C The system gains extra energy.
4942 ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4944 else if (j1.eq.j) then
4945 C Contacts I-J and I-(J+1) occur simultaneously.
4946 C The system loses extra energy.
4947 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4952 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4953 c & ' jj=',jj,' kk=',kk
4955 C Contacts I-J and (I+1)-J occur simultaneously.
4956 C The system loses extra energy.
4957 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4964 c------------------------------------------------------------------------------
4965 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4967 C This subroutine calculates multi-body contributions to hydrogen-bonding
4968 implicit real*8 (a-h,o-z)
4969 include 'DIMENSIONS'
4970 include 'DIMENSIONS.ZSCOPT'
4971 include 'COMMON.IOUNITS'
4973 include 'COMMON.INFO'
4975 include 'COMMON.FFIELD'
4976 include 'COMMON.DERIV'
4977 include 'COMMON.INTERACT'
4978 include 'COMMON.CONTACTS'
4980 parameter (max_cont=maxconts)
4981 parameter (max_dim=2*(8*3+2))
4982 parameter (msglen1=max_cont*max_dim*4)
4983 parameter (msglen2=2*msglen1)
4984 integer source,CorrelType,CorrelID,Error
4985 double precision buffer(max_cont,max_dim)
4987 double precision gx(3),gx1(3)
4990 C Set lprn=.true. for debugging
4996 if (fgProcs.le.1) goto 30
4998 write (iout,'(a)') 'Contact function values:'
5000 write (iout,'(2i3,50(1x,i2,f5.2))')
5001 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5002 & j=1,num_cont_hb(i))
5005 C Caution! Following code assumes that electrostatic interactions concerning
5006 C a given atom are split among at most two processors!
5016 cd write (iout,*) 'MyRank',MyRank,' mm',mm
5019 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
5020 if (MyRank.gt.0) then
5021 C Send correlation contributions to the preceding processor
5023 nn=num_cont_hb(iatel_s)
5024 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
5025 cd write (iout,*) 'The BUFFER array:'
5027 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
5029 if (ielstart(iatel_s).gt.iatel_s+ispp) then
5031 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
5032 C Clear the contacts of the atom passed to the neighboring processor
5033 nn=num_cont_hb(iatel_s+1)
5035 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
5037 num_cont_hb(iatel_s)=0
5039 cd write (iout,*) 'Processor ',MyID,MyRank,
5040 cd & ' is sending correlation contribution to processor',MyID-1,
5041 cd & ' msglen=',msglen
5042 cd write (*,*) 'Processor ',MyID,MyRank,
5043 cd & ' is sending correlation contribution to processor',MyID-1,
5044 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5045 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
5046 cd write (iout,*) 'Processor ',MyID,
5047 cd & ' has sent correlation contribution to processor',MyID-1,
5048 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5049 cd write (*,*) 'Processor ',MyID,
5050 cd & ' has sent correlation contribution to processor',MyID-1,
5051 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5053 endif ! (MyRank.gt.0)
5057 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
5058 if (MyRank.lt.fgProcs-1) then
5059 C Receive correlation contributions from the next processor
5061 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
5062 cd write (iout,*) 'Processor',MyID,
5063 cd & ' is receiving correlation contribution from processor',MyID+1,
5064 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5065 cd write (*,*) 'Processor',MyID,
5066 cd & ' is receiving correlation contribution from processor',MyID+1,
5067 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5069 do while (nbytes.le.0)
5070 call mp_probe(MyID+1,CorrelType,nbytes)
5072 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
5073 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
5074 cd write (iout,*) 'Processor',MyID,
5075 cd & ' has received correlation contribution from processor',MyID+1,
5076 cd & ' msglen=',msglen,' nbytes=',nbytes
5077 cd write (iout,*) 'The received BUFFER array:'
5079 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
5081 if (msglen.eq.msglen1) then
5082 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
5083 else if (msglen.eq.msglen2) then
5084 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
5085 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
5088 & 'ERROR!!!! message length changed while processing correlations.'
5090 & 'ERROR!!!! message length changed while processing correlations.'
5091 call mp_stopall(Error)
5092 endif ! msglen.eq.msglen1
5093 endif ! MyRank.lt.fgProcs-1
5100 write (iout,'(a)') 'Contact function values:'
5102 write (iout,'(2i3,50(1x,i2,f5.2))')
5103 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5104 & j=1,num_cont_hb(i))
5110 C Remove the loop below after debugging !!!
5117 C Calculate the dipole-dipole interaction energies
5118 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5119 do i=iatel_s,iatel_e+1
5120 num_conti=num_cont_hb(i)
5127 C Calculate the local-electrostatic correlation terms
5128 do i=iatel_s,iatel_e+1
5130 num_conti=num_cont_hb(i)
5131 num_conti1=num_cont_hb(i+1)
5136 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5137 c & ' jj=',jj,' kk=',kk
5138 if (j1.eq.j+1 .or. j1.eq.j-1) then
5139 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5140 C The system gains extra energy.
5142 sqd1=dsqrt(d_cont(jj,i))
5143 sqd2=dsqrt(d_cont(kk,i1))
5144 sred_geom = sqd1*sqd2
5145 IF (sred_geom.lt.cutoff_corr) THEN
5146 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5148 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5149 c & ' jj=',jj,' kk=',kk
5150 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5151 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5153 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5154 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5157 cd write (iout,*) 'sred_geom=',sred_geom,
5158 cd & ' ekont=',ekont,' fprim=',fprimcont
5159 call calc_eello(i,j,i+1,j1,jj,kk)
5160 if (wcorr4.gt.0.0d0)
5161 & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5162 if (wcorr5.gt.0.0d0)
5163 & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5164 c print *,"wcorr5",ecorr5
5165 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5166 cd write(2,*)'ijkl',i,j,i+1,j1
5167 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5168 & .or. wturn6.eq.0.0d0))then
5169 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5170 ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5171 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5172 cd & 'ecorr6=',ecorr6
5173 cd write (iout,'(4e15.5)') sred_geom,
5174 cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
5175 cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
5176 cd & dabs(eello6(i,j,i+1,j1,jj,kk))
5177 else if (wturn6.gt.0.0d0
5178 & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5179 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5180 eturn6=eturn6+eello_turn6(i,jj,kk)
5181 cd write (2,*) 'multibody_eello:eturn6',eturn6
5185 else if (j1.eq.j) then
5186 C Contacts I-J and I-(J+1) occur simultaneously.
5187 C The system loses extra energy.
5188 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5193 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5194 c & ' jj=',jj,' kk=',kk
5196 C Contacts I-J and (I+1)-J occur simultaneously.
5197 C The system loses extra energy.
5198 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5205 c------------------------------------------------------------------------------
5206 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5207 implicit real*8 (a-h,o-z)
5208 include 'DIMENSIONS'
5209 include 'COMMON.IOUNITS'
5210 include 'COMMON.DERIV'
5211 include 'COMMON.INTERACT'
5212 include 'COMMON.CONTACTS'
5213 double precision gx(3),gx1(3)
5223 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5224 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5225 C Following 4 lines for diagnostics.
5230 c write (iout,*)'Contacts have occurred for peptide groups',i,j,
5232 c write (iout,*)'Contacts have occurred for peptide groups',
5233 c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5234 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5235 C Calculate the multi-body contribution to energy.
5236 ecorr=ecorr+ekont*ees
5238 C Calculate multi-body contributions to the gradient.
5240 ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5241 gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5242 & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5243 & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5244 gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5245 & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5246 & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5247 ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5248 gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5249 & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5250 & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5251 gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5252 & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5253 & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5257 gradcorr(ll,m)=gradcorr(ll,m)+
5258 & ees*ekl*gacont_hbr(ll,jj,i)-
5259 & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5260 & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5265 gradcorr(ll,m)=gradcorr(ll,m)+
5266 & ees*eij*gacont_hbr(ll,kk,k)-
5267 & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5268 & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5275 C---------------------------------------------------------------------------
5276 subroutine dipole(i,j,jj)
5277 implicit real*8 (a-h,o-z)
5278 include 'DIMENSIONS'
5279 include 'DIMENSIONS.ZSCOPT'
5280 include 'COMMON.IOUNITS'
5281 include 'COMMON.CHAIN'
5282 include 'COMMON.FFIELD'
5283 include 'COMMON.DERIV'
5284 include 'COMMON.INTERACT'
5285 include 'COMMON.CONTACTS'
5286 include 'COMMON.TORSION'
5287 include 'COMMON.VAR'
5288 include 'COMMON.GEO'
5289 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5291 iti1 = itortyp(itype(i+1))
5292 if (j.lt.nres-1) then
5293 itj1 = itortyp(itype(j+1))
5298 dipi(iii,1)=Ub2(iii,i)
5299 dipderi(iii)=Ub2der(iii,i)
5300 dipi(iii,2)=b1(iii,iti1)
5301 dipj(iii,1)=Ub2(iii,j)
5302 dipderj(iii)=Ub2der(iii,j)
5303 dipj(iii,2)=b1(iii,itj1)
5307 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5310 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5313 if (.not.calc_grad) return
5318 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5322 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5327 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5328 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5330 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5332 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5334 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5338 C---------------------------------------------------------------------------
5339 subroutine calc_eello(i,j,k,l,jj,kk)
5341 C This subroutine computes matrices and vectors needed to calculate
5342 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5344 implicit real*8 (a-h,o-z)
5345 include 'DIMENSIONS'
5346 include 'DIMENSIONS.ZSCOPT'
5347 include 'COMMON.IOUNITS'
5348 include 'COMMON.CHAIN'
5349 include 'COMMON.DERIV'
5350 include 'COMMON.INTERACT'
5351 include 'COMMON.CONTACTS'
5352 include 'COMMON.TORSION'
5353 include 'COMMON.VAR'
5354 include 'COMMON.GEO'
5355 include 'COMMON.FFIELD'
5356 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5357 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5360 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5361 cd & ' jj=',jj,' kk=',kk
5362 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5365 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5366 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5369 call transpose2(aa1(1,1),aa1t(1,1))
5370 call transpose2(aa2(1,1),aa2t(1,1))
5373 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5374 & aa1tder(1,1,lll,kkk))
5375 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5376 & aa2tder(1,1,lll,kkk))
5380 C parallel orientation of the two CA-CA-CA frames.
5382 iti=itortyp(itype(i))
5386 itk1=itortyp(itype(k+1))
5387 itj=itortyp(itype(j))
5388 if (l.lt.nres-1) then
5389 itl1=itortyp(itype(l+1))
5393 C A1 kernel(j+1) A2T
5395 cd write (iout,'(3f10.5,5x,3f10.5)')
5396 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5398 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5399 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5400 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5401 C Following matrices are needed only for 6-th order cumulants
5402 IF (wcorr6.gt.0.0d0) THEN
5403 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5404 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5405 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5406 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5407 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5408 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5409 & ADtEAderx(1,1,1,1,1,1))
5411 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5412 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5413 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5414 & ADtEA1derx(1,1,1,1,1,1))
5416 C End 6-th order cumulants
5419 cd write (2,*) 'In calc_eello6'
5421 cd write (2,*) 'iii=',iii
5423 cd write (2,*) 'kkk=',kkk
5425 cd write (2,'(3(2f10.5),5x)')
5426 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5431 call transpose2(EUgder(1,1,k),auxmat(1,1))
5432 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5433 call transpose2(EUg(1,1,k),auxmat(1,1))
5434 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5435 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5439 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5440 & EAEAderx(1,1,lll,kkk,iii,1))
5444 C A1T kernel(i+1) A2
5445 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5446 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5447 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5448 C Following matrices are needed only for 6-th order cumulants
5449 IF (wcorr6.gt.0.0d0) THEN
5450 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5451 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5452 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(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.,Ug2DtEUg(1,1,k),
5455 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5456 & ADtEAderx(1,1,1,1,1,2))
5457 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5458 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5459 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5460 & ADtEA1derx(1,1,1,1,1,2))
5462 C End 6-th order cumulants
5463 call transpose2(EUgder(1,1,l),auxmat(1,1))
5464 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5465 call transpose2(EUg(1,1,l),auxmat(1,1))
5466 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5467 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5471 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5472 & EAEAderx(1,1,lll,kkk,iii,2))
5477 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5478 C They are needed only when the fifth- or the sixth-order cumulants are
5480 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5481 call transpose2(AEA(1,1,1),auxmat(1,1))
5482 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5483 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5484 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5485 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5486 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5487 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5488 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5489 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5490 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5491 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5492 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5493 call transpose2(AEA(1,1,2),auxmat(1,1))
5494 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5495 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5496 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5497 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5498 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5499 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5500 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5501 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5502 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5503 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5504 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5505 C Calculate the Cartesian derivatives of the vectors.
5509 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5510 call matvec2(auxmat(1,1),b1(1,iti),
5511 & AEAb1derx(1,lll,kkk,iii,1,1))
5512 call matvec2(auxmat(1,1),Ub2(1,i),
5513 & AEAb2derx(1,lll,kkk,iii,1,1))
5514 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5515 & AEAb1derx(1,lll,kkk,iii,2,1))
5516 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5517 & AEAb2derx(1,lll,kkk,iii,2,1))
5518 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5519 call matvec2(auxmat(1,1),b1(1,itj),
5520 & AEAb1derx(1,lll,kkk,iii,1,2))
5521 call matvec2(auxmat(1,1),Ub2(1,j),
5522 & AEAb2derx(1,lll,kkk,iii,1,2))
5523 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5524 & AEAb1derx(1,lll,kkk,iii,2,2))
5525 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5526 & AEAb2derx(1,lll,kkk,iii,2,2))
5533 C Antiparallel orientation of the two CA-CA-CA frames.
5535 iti=itortyp(itype(i))
5539 itk1=itortyp(itype(k+1))
5540 itl=itortyp(itype(l))
5541 itj=itortyp(itype(j))
5542 if (j.lt.nres-1) then
5543 itj1=itortyp(itype(j+1))
5547 C A2 kernel(j-1)T A1T
5548 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5549 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5550 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5551 C Following matrices are needed only for 6-th order cumulants
5552 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5553 & j.eq.i+4 .and. l.eq.i+3)) THEN
5554 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5555 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5556 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5557 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5558 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5559 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5560 & ADtEAderx(1,1,1,1,1,1))
5561 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5562 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5563 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5564 & ADtEA1derx(1,1,1,1,1,1))
5566 C End 6-th order cumulants
5567 call transpose2(EUgder(1,1,k),auxmat(1,1))
5568 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5569 call transpose2(EUg(1,1,k),auxmat(1,1))
5570 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5571 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5575 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5576 & EAEAderx(1,1,lll,kkk,iii,1))
5580 C A2T kernel(i+1)T A1
5581 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5582 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5583 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5584 C Following matrices are needed only for 6-th order cumulants
5585 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5586 & j.eq.i+4 .and. l.eq.i+3)) THEN
5587 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5588 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5589 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(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.,Ug2DtEUg(1,1,k),
5592 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5593 & ADtEAderx(1,1,1,1,1,2))
5594 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5595 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5596 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5597 & ADtEA1derx(1,1,1,1,1,2))
5599 C End 6-th order cumulants
5600 call transpose2(EUgder(1,1,j),auxmat(1,1))
5601 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5602 call transpose2(EUg(1,1,j),auxmat(1,1))
5603 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5604 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5608 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5609 & EAEAderx(1,1,lll,kkk,iii,2))
5614 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5615 C They are needed only when the fifth- or the sixth-order cumulants are
5617 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5618 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5619 call transpose2(AEA(1,1,1),auxmat(1,1))
5620 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5621 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5622 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5623 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5624 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5625 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5626 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5627 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5628 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5629 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5630 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5631 call transpose2(AEA(1,1,2),auxmat(1,1))
5632 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5633 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5634 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5635 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5636 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5637 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5638 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5639 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5640 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5641 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5642 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5643 C Calculate the Cartesian derivatives of the vectors.
5647 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5648 call matvec2(auxmat(1,1),b1(1,iti),
5649 & AEAb1derx(1,lll,kkk,iii,1,1))
5650 call matvec2(auxmat(1,1),Ub2(1,i),
5651 & AEAb2derx(1,lll,kkk,iii,1,1))
5652 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5653 & AEAb1derx(1,lll,kkk,iii,2,1))
5654 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5655 & AEAb2derx(1,lll,kkk,iii,2,1))
5656 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5657 call matvec2(auxmat(1,1),b1(1,itl),
5658 & AEAb1derx(1,lll,kkk,iii,1,2))
5659 call matvec2(auxmat(1,1),Ub2(1,l),
5660 & AEAb2derx(1,lll,kkk,iii,1,2))
5661 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5662 & AEAb1derx(1,lll,kkk,iii,2,2))
5663 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5664 & AEAb2derx(1,lll,kkk,iii,2,2))
5673 C---------------------------------------------------------------------------
5674 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5675 & KK,KKderg,AKA,AKAderg,AKAderx)
5679 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5680 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5681 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5686 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5688 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5691 cd if (lprn) write (2,*) 'In kernel'
5693 cd if (lprn) write (2,*) 'kkk=',kkk
5695 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5696 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5698 cd write (2,*) 'lll=',lll
5699 cd write (2,*) 'iii=1'
5701 cd write (2,'(3(2f10.5),5x)')
5702 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5705 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5706 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5708 cd write (2,*) 'lll=',lll
5709 cd write (2,*) 'iii=2'
5711 cd write (2,'(3(2f10.5),5x)')
5712 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5719 C---------------------------------------------------------------------------
5720 double precision function eello4(i,j,k,l,jj,kk)
5721 implicit real*8 (a-h,o-z)
5722 include 'DIMENSIONS'
5723 include 'DIMENSIONS.ZSCOPT'
5724 include 'COMMON.IOUNITS'
5725 include 'COMMON.CHAIN'
5726 include 'COMMON.DERIV'
5727 include 'COMMON.INTERACT'
5728 include 'COMMON.CONTACTS'
5729 include 'COMMON.TORSION'
5730 include 'COMMON.VAR'
5731 include 'COMMON.GEO'
5732 double precision pizda(2,2),ggg1(3),ggg2(3)
5733 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5737 cd print *,'eello4:',i,j,k,l,jj,kk
5738 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
5739 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
5740 cold eij=facont_hb(jj,i)
5741 cold ekl=facont_hb(kk,k)
5743 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5745 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5746 gcorr_loc(k-1)=gcorr_loc(k-1)
5747 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5749 gcorr_loc(l-1)=gcorr_loc(l-1)
5750 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5752 gcorr_loc(j-1)=gcorr_loc(j-1)
5753 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5758 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5759 & -EAEAderx(2,2,lll,kkk,iii,1)
5760 cd derx(lll,kkk,iii)=0.0d0
5764 cd gcorr_loc(l-1)=0.0d0
5765 cd gcorr_loc(j-1)=0.0d0
5766 cd gcorr_loc(k-1)=0.0d0
5768 cd write (iout,*)'Contacts have occurred for peptide groups',
5769 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
5770 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5771 if (j.lt.nres-1) then
5778 if (l.lt.nres-1) then
5786 cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5787 ggg1(ll)=eel4*g_contij(ll,1)
5788 ggg2(ll)=eel4*g_contij(ll,2)
5789 ghalf=0.5d0*ggg1(ll)
5791 gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5792 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5793 gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5794 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5795 cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5796 ghalf=0.5d0*ggg2(ll)
5798 gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5799 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5800 gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5801 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5806 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5807 gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5812 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5813 gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5819 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5824 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5828 cd write (2,*) iii,gcorr_loc(iii)
5832 cd write (2,*) 'ekont',ekont
5833 cd write (iout,*) 'eello4',ekont*eel4
5836 C---------------------------------------------------------------------------
5837 double precision function eello5(i,j,k,l,jj,kk)
5838 implicit real*8 (a-h,o-z)
5839 include 'DIMENSIONS'
5840 include 'DIMENSIONS.ZSCOPT'
5841 include 'COMMON.IOUNITS'
5842 include 'COMMON.CHAIN'
5843 include 'COMMON.DERIV'
5844 include 'COMMON.INTERACT'
5845 include 'COMMON.CONTACTS'
5846 include 'COMMON.TORSION'
5847 include 'COMMON.VAR'
5848 include 'COMMON.GEO'
5849 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5850 double precision ggg1(3),ggg2(3)
5851 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5856 C /l\ / \ \ / \ / \ / C
5857 C / \ / \ \ / \ / \ / C
5858 C j| o |l1 | o | o| o | | o |o C
5859 C \ |/k\| |/ \| / |/ \| |/ \| C
5860 C \i/ \ / \ / / \ / \ C
5862 C (I) (II) (III) (IV) C
5864 C eello5_1 eello5_2 eello5_3 eello5_4 C
5866 C Antiparallel chains C
5869 C /j\ / \ \ / \ / \ / C
5870 C / \ / \ \ / \ / \ / C
5871 C j1| o |l | o | o| o | | o |o C
5872 C \ |/k\| |/ \| / |/ \| |/ \| C
5873 C \i/ \ / \ / / \ / \ C
5875 C (I) (II) (III) (IV) C
5877 C eello5_1 eello5_2 eello5_3 eello5_4 C
5879 C o denotes a local interaction, vertical lines an electrostatic interaction. C
5881 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5882 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5887 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
5889 itk=itortyp(itype(k))
5890 itl=itortyp(itype(l))
5891 itj=itortyp(itype(j))
5896 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5897 cd & eel5_3_num,eel5_4_num)
5901 derx(lll,kkk,iii)=0.0d0
5905 cd eij=facont_hb(jj,i)
5906 cd ekl=facont_hb(kk,k)
5908 cd write (iout,*)'Contacts have occurred for peptide groups',
5909 cd & i,j,' fcont:',eij,' eij',' and ',k,l
5911 C Contribution from the graph I.
5912 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5913 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5914 call transpose2(EUg(1,1,k),auxmat(1,1))
5915 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5916 vv(1)=pizda(1,1)-pizda(2,2)
5917 vv(2)=pizda(1,2)+pizda(2,1)
5918 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5919 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5921 C Explicit gradient in virtual-dihedral angles.
5922 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5923 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5924 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5925 call transpose2(EUgder(1,1,k),auxmat1(1,1))
5926 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5927 vv(1)=pizda(1,1)-pizda(2,2)
5928 vv(2)=pizda(1,2)+pizda(2,1)
5929 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5930 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5931 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5932 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5933 vv(1)=pizda(1,1)-pizda(2,2)
5934 vv(2)=pizda(1,2)+pizda(2,1)
5936 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5937 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5938 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5940 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5941 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5942 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5944 C Cartesian gradient
5948 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5950 vv(1)=pizda(1,1)-pizda(2,2)
5951 vv(2)=pizda(1,2)+pizda(2,1)
5952 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5953 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5954 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5961 C Contribution from graph II
5962 call transpose2(EE(1,1,itk),auxmat(1,1))
5963 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5964 vv(1)=pizda(1,1)+pizda(2,2)
5965 vv(2)=pizda(2,1)-pizda(1,2)
5966 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5967 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5969 C Explicit gradient in virtual-dihedral angles.
5970 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5971 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5972 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5973 vv(1)=pizda(1,1)+pizda(2,2)
5974 vv(2)=pizda(2,1)-pizda(1,2)
5976 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5977 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5978 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5980 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5981 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5982 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5984 C Cartesian gradient
5988 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5990 vv(1)=pizda(1,1)+pizda(2,2)
5991 vv(2)=pizda(2,1)-pizda(1,2)
5992 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5993 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
5994 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
6003 C Parallel orientation
6004 C Contribution from graph III
6005 call transpose2(EUg(1,1,l),auxmat(1,1))
6006 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6007 vv(1)=pizda(1,1)-pizda(2,2)
6008 vv(2)=pizda(1,2)+pizda(2,1)
6009 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
6010 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6012 C Explicit gradient in virtual-dihedral angles.
6013 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6014 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
6015 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
6016 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6017 vv(1)=pizda(1,1)-pizda(2,2)
6018 vv(2)=pizda(1,2)+pizda(2,1)
6019 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6020 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
6021 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6022 call transpose2(EUgder(1,1,l),auxmat1(1,1))
6023 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6024 vv(1)=pizda(1,1)-pizda(2,2)
6025 vv(2)=pizda(1,2)+pizda(2,1)
6026 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6027 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
6028 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6029 C Cartesian gradient
6033 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6035 vv(1)=pizda(1,1)-pizda(2,2)
6036 vv(2)=pizda(1,2)+pizda(2,1)
6037 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6038 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
6039 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6045 C Contribution from graph IV
6047 call transpose2(EE(1,1,itl),auxmat(1,1))
6048 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6049 vv(1)=pizda(1,1)+pizda(2,2)
6050 vv(2)=pizda(2,1)-pizda(1,2)
6051 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
6052 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6054 C Explicit gradient in virtual-dihedral angles.
6055 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6056 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
6057 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6058 vv(1)=pizda(1,1)+pizda(2,2)
6059 vv(2)=pizda(2,1)-pizda(1,2)
6060 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6061 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
6062 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
6063 C Cartesian gradient
6067 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6069 vv(1)=pizda(1,1)+pizda(2,2)
6070 vv(2)=pizda(2,1)-pizda(1,2)
6071 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6072 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
6073 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6079 C Antiparallel orientation
6080 C Contribution from graph III
6082 call transpose2(EUg(1,1,j),auxmat(1,1))
6083 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6084 vv(1)=pizda(1,1)-pizda(2,2)
6085 vv(2)=pizda(1,2)+pizda(2,1)
6086 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
6087 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6089 C Explicit gradient in virtual-dihedral angles.
6090 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6091 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
6092 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
6093 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6094 vv(1)=pizda(1,1)-pizda(2,2)
6095 vv(2)=pizda(1,2)+pizda(2,1)
6096 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6097 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
6098 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6099 call transpose2(EUgder(1,1,j),auxmat1(1,1))
6100 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6101 vv(1)=pizda(1,1)-pizda(2,2)
6102 vv(2)=pizda(1,2)+pizda(2,1)
6103 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6104 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
6105 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6106 C Cartesian gradient
6110 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6112 vv(1)=pizda(1,1)-pizda(2,2)
6113 vv(2)=pizda(1,2)+pizda(2,1)
6114 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6115 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
6116 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6122 C Contribution from graph IV
6124 call transpose2(EE(1,1,itj),auxmat(1,1))
6125 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6126 vv(1)=pizda(1,1)+pizda(2,2)
6127 vv(2)=pizda(2,1)-pizda(1,2)
6128 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6129 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6131 C Explicit gradient in virtual-dihedral angles.
6132 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6133 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6134 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6135 vv(1)=pizda(1,1)+pizda(2,2)
6136 vv(2)=pizda(2,1)-pizda(1,2)
6137 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6138 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6139 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6140 C Cartesian gradient
6144 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6146 vv(1)=pizda(1,1)+pizda(2,2)
6147 vv(2)=pizda(2,1)-pizda(1,2)
6148 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6149 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6150 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6157 eel5=eello5_1+eello5_2+eello5_3+eello5_4
6158 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6159 cd write (2,*) 'ijkl',i,j,k,l
6160 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6161 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
6163 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6164 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6165 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6166 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6168 if (j.lt.nres-1) then
6175 if (l.lt.nres-1) then
6185 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6187 ggg1(ll)=eel5*g_contij(ll,1)
6188 ggg2(ll)=eel5*g_contij(ll,2)
6189 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6190 ghalf=0.5d0*ggg1(ll)
6192 gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6193 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6194 gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6195 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6196 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6197 ghalf=0.5d0*ggg2(ll)
6199 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6200 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6201 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6202 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6207 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6208 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6213 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6214 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6220 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6225 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6229 cd write (2,*) iii,g_corr5_loc(iii)
6233 cd write (2,*) 'ekont',ekont
6234 cd write (iout,*) 'eello5',ekont*eel5
6237 c--------------------------------------------------------------------------
6238 double precision function eello6(i,j,k,l,jj,kk)
6239 implicit real*8 (a-h,o-z)
6240 include 'DIMENSIONS'
6241 include 'DIMENSIONS.ZSCOPT'
6242 include 'COMMON.IOUNITS'
6243 include 'COMMON.CHAIN'
6244 include 'COMMON.DERIV'
6245 include 'COMMON.INTERACT'
6246 include 'COMMON.CONTACTS'
6247 include 'COMMON.TORSION'
6248 include 'COMMON.VAR'
6249 include 'COMMON.GEO'
6250 include 'COMMON.FFIELD'
6251 double precision ggg1(3),ggg2(3)
6252 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6257 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6265 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6266 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6270 derx(lll,kkk,iii)=0.0d0
6274 cd eij=facont_hb(jj,i)
6275 cd ekl=facont_hb(kk,k)
6281 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6282 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6283 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6284 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6285 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6286 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6288 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6289 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6290 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6291 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6292 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6293 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6297 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6299 C If turn contributions are considered, they will be handled separately.
6300 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6301 cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6302 cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6303 cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6304 cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6305 cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6306 cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6309 if (j.lt.nres-1) then
6316 if (l.lt.nres-1) then
6324 ggg1(ll)=eel6*g_contij(ll,1)
6325 ggg2(ll)=eel6*g_contij(ll,2)
6326 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6327 ghalf=0.5d0*ggg1(ll)
6329 gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6330 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6331 gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6332 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6333 ghalf=0.5d0*ggg2(ll)
6334 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6336 gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6337 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6338 gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6339 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6344 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6345 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6350 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6351 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6357 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6362 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6366 cd write (2,*) iii,g_corr6_loc(iii)
6370 cd write (2,*) 'ekont',ekont
6371 cd write (iout,*) 'eello6',ekont*eel6
6374 c--------------------------------------------------------------------------
6375 double precision function eello6_graph1(i,j,k,l,imat,swap)
6376 implicit real*8 (a-h,o-z)
6377 include 'DIMENSIONS'
6378 include 'DIMENSIONS.ZSCOPT'
6379 include 'COMMON.IOUNITS'
6380 include 'COMMON.CHAIN'
6381 include 'COMMON.DERIV'
6382 include 'COMMON.INTERACT'
6383 include 'COMMON.CONTACTS'
6384 include 'COMMON.TORSION'
6385 include 'COMMON.VAR'
6386 include 'COMMON.GEO'
6387 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6391 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6393 C Parallel Antiparallel C
6399 C \ j|/k\| / \ |/k\|l / C
6404 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6405 itk=itortyp(itype(k))
6406 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6407 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6408 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6409 call transpose2(EUgC(1,1,k),auxmat(1,1))
6410 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6411 vv1(1)=pizda1(1,1)-pizda1(2,2)
6412 vv1(2)=pizda1(1,2)+pizda1(2,1)
6413 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6414 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6415 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6416 s5=scalar2(vv(1),Dtobr2(1,i))
6417 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6418 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6419 if (.not. calc_grad) return
6420 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6421 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6422 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6423 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6424 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6425 & +scalar2(vv(1),Dtobr2der(1,i)))
6426 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6427 vv1(1)=pizda1(1,1)-pizda1(2,2)
6428 vv1(2)=pizda1(1,2)+pizda1(2,1)
6429 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6430 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6432 g_corr6_loc(l-1)=g_corr6_loc(l-1)
6433 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6434 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6435 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6436 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6438 g_corr6_loc(j-1)=g_corr6_loc(j-1)
6439 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6440 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6441 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6442 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6444 call transpose2(EUgCder(1,1,k),auxmat(1,1))
6445 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6446 vv1(1)=pizda1(1,1)-pizda1(2,2)
6447 vv1(2)=pizda1(1,2)+pizda1(2,1)
6448 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6449 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6450 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6451 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6460 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6461 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6462 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6463 call transpose2(EUgC(1,1,k),auxmat(1,1))
6464 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6466 vv1(1)=pizda1(1,1)-pizda1(2,2)
6467 vv1(2)=pizda1(1,2)+pizda1(2,1)
6468 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6469 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6470 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6471 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6472 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6473 s5=scalar2(vv(1),Dtobr2(1,i))
6474 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6480 c----------------------------------------------------------------------------
6481 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6482 implicit real*8 (a-h,o-z)
6483 include 'DIMENSIONS'
6484 include 'DIMENSIONS.ZSCOPT'
6485 include 'COMMON.IOUNITS'
6486 include 'COMMON.CHAIN'
6487 include 'COMMON.DERIV'
6488 include 'COMMON.INTERACT'
6489 include 'COMMON.CONTACTS'
6490 include 'COMMON.TORSION'
6491 include 'COMMON.VAR'
6492 include 'COMMON.GEO'
6494 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6495 & auxvec1(2),auxvec2(2),auxmat1(2,2)
6498 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6500 C Parallel Antiparallel C
6506 C \ j|/k\| \ |/k\|l C
6511 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6512 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6513 C AL 7/4/01 s1 would occur in the sixth-order moment,
6514 C but not in a cluster cumulant
6516 s1=dip(1,jj,i)*dip(1,kk,k)
6518 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6519 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6520 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6521 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6522 call transpose2(EUg(1,1,k),auxmat(1,1))
6523 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6524 vv(1)=pizda(1,1)-pizda(2,2)
6525 vv(2)=pizda(1,2)+pizda(2,1)
6526 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6527 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6529 eello6_graph2=-(s1+s2+s3+s4)
6531 eello6_graph2=-(s2+s3+s4)
6534 if (.not. calc_grad) return
6535 C Derivatives in gamma(i-1)
6538 s1=dipderg(1,jj,i)*dip(1,kk,k)
6540 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6541 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6542 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6543 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6545 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6547 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6549 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6551 C Derivatives in gamma(k-1)
6553 s1=dip(1,jj,i)*dipderg(1,kk,k)
6555 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6556 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6557 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6558 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6559 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6560 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6561 vv(1)=pizda(1,1)-pizda(2,2)
6562 vv(2)=pizda(1,2)+pizda(2,1)
6563 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6565 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6567 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6569 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6570 C Derivatives in gamma(j-1) or gamma(l-1)
6573 s1=dipderg(3,jj,i)*dip(1,kk,k)
6575 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6576 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6577 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6578 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6579 vv(1)=pizda(1,1)-pizda(2,2)
6580 vv(2)=pizda(1,2)+pizda(2,1)
6581 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6584 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6586 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6589 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6590 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6592 C Derivatives in gamma(l-1) or gamma(j-1)
6595 s1=dip(1,jj,i)*dipderg(3,kk,k)
6597 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6598 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6599 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6600 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6601 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6602 vv(1)=pizda(1,1)-pizda(2,2)
6603 vv(2)=pizda(1,2)+pizda(2,1)
6604 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6607 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6609 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6612 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6613 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6615 C Cartesian derivatives.
6617 write (2,*) 'In eello6_graph2'
6619 write (2,*) 'iii=',iii
6621 write (2,*) 'kkk=',kkk
6623 write (2,'(3(2f10.5),5x)')
6624 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6634 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6636 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6639 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6641 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6642 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6644 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6645 call transpose2(EUg(1,1,k),auxmat(1,1))
6646 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6648 vv(1)=pizda(1,1)-pizda(2,2)
6649 vv(2)=pizda(1,2)+pizda(2,1)
6650 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6651 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6653 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6655 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6658 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6660 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6667 c----------------------------------------------------------------------------
6668 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6669 implicit real*8 (a-h,o-z)
6670 include 'DIMENSIONS'
6671 include 'DIMENSIONS.ZSCOPT'
6672 include 'COMMON.IOUNITS'
6673 include 'COMMON.CHAIN'
6674 include 'COMMON.DERIV'
6675 include 'COMMON.INTERACT'
6676 include 'COMMON.CONTACTS'
6677 include 'COMMON.TORSION'
6678 include 'COMMON.VAR'
6679 include 'COMMON.GEO'
6680 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6682 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6684 C Parallel Antiparallel C
6690 C j|/k\| / |/k\|l / C
6695 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6697 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6698 C energy moment and not to the cluster cumulant.
6699 iti=itortyp(itype(i))
6700 if (j.lt.nres-1) then
6701 itj1=itortyp(itype(j+1))
6705 itk=itortyp(itype(k))
6706 itk1=itortyp(itype(k+1))
6707 if (l.lt.nres-1) then
6708 itl1=itortyp(itype(l+1))
6713 s1=dip(4,jj,i)*dip(4,kk,k)
6715 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6716 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6717 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6718 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6719 call transpose2(EE(1,1,itk),auxmat(1,1))
6720 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6721 vv(1)=pizda(1,1)+pizda(2,2)
6722 vv(2)=pizda(2,1)-pizda(1,2)
6723 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6724 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6726 eello6_graph3=-(s1+s2+s3+s4)
6728 eello6_graph3=-(s2+s3+s4)
6731 if (.not. calc_grad) return
6732 C Derivatives in gamma(k-1)
6733 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6734 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6735 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6736 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6737 C Derivatives in gamma(l-1)
6738 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6739 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6740 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6741 vv(1)=pizda(1,1)+pizda(2,2)
6742 vv(2)=pizda(2,1)-pizda(1,2)
6743 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6744 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6745 C Cartesian derivatives.
6751 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6753 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6756 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6758 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6759 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6761 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6762 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6764 vv(1)=pizda(1,1)+pizda(2,2)
6765 vv(2)=pizda(2,1)-pizda(1,2)
6766 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6768 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6770 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6773 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6775 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6777 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6783 c----------------------------------------------------------------------------
6784 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6785 implicit real*8 (a-h,o-z)
6786 include 'DIMENSIONS'
6787 include 'DIMENSIONS.ZSCOPT'
6788 include 'COMMON.IOUNITS'
6789 include 'COMMON.CHAIN'
6790 include 'COMMON.DERIV'
6791 include 'COMMON.INTERACT'
6792 include 'COMMON.CONTACTS'
6793 include 'COMMON.TORSION'
6794 include 'COMMON.VAR'
6795 include 'COMMON.GEO'
6796 include 'COMMON.FFIELD'
6797 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6798 & auxvec1(2),auxmat1(2,2)
6800 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6802 C Parallel Antiparallel C
6808 C \ j|/k\| \ |/k\|l C
6813 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6815 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6816 C energy moment and not to the cluster cumulant.
6817 cd write (2,*) 'eello_graph4: wturn6',wturn6
6818 iti=itortyp(itype(i))
6819 itj=itortyp(itype(j))
6820 if (j.lt.nres-1) then
6821 itj1=itortyp(itype(j+1))
6825 itk=itortyp(itype(k))
6826 if (k.lt.nres-1) then
6827 itk1=itortyp(itype(k+1))
6831 itl=itortyp(itype(l))
6832 if (l.lt.nres-1) then
6833 itl1=itortyp(itype(l+1))
6837 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6838 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6839 cd & ' itl',itl,' itl1',itl1
6842 s1=dip(3,jj,i)*dip(3,kk,k)
6844 s1=dip(2,jj,j)*dip(2,kk,l)
6847 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6848 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6850 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6851 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6853 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6854 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6856 call transpose2(EUg(1,1,k),auxmat(1,1))
6857 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6858 vv(1)=pizda(1,1)-pizda(2,2)
6859 vv(2)=pizda(2,1)+pizda(1,2)
6860 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6861 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6863 eello6_graph4=-(s1+s2+s3+s4)
6865 eello6_graph4=-(s2+s3+s4)
6867 if (.not. calc_grad) return
6868 C Derivatives in gamma(i-1)
6872 s1=dipderg(2,jj,i)*dip(3,kk,k)
6874 s1=dipderg(4,jj,j)*dip(2,kk,l)
6877 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6879 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6880 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6882 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6883 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6885 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6886 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6887 cd write (2,*) 'turn6 derivatives'
6889 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6891 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6895 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6897 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6901 C Derivatives in gamma(k-1)
6904 s1=dip(3,jj,i)*dipderg(2,kk,k)
6906 s1=dip(2,jj,j)*dipderg(4,kk,l)
6909 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6910 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6912 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6913 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6915 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6916 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6918 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6919 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6920 vv(1)=pizda(1,1)-pizda(2,2)
6921 vv(2)=pizda(2,1)+pizda(1,2)
6922 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6923 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6925 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6927 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6931 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6933 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6936 C Derivatives in gamma(j-1) or gamma(l-1)
6937 if (l.eq.j+1 .and. l.gt.1) then
6938 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6939 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6940 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6941 vv(1)=pizda(1,1)-pizda(2,2)
6942 vv(2)=pizda(2,1)+pizda(1,2)
6943 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6944 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6945 else if (j.gt.1) then
6946 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6947 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6948 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6949 vv(1)=pizda(1,1)-pizda(2,2)
6950 vv(2)=pizda(2,1)+pizda(1,2)
6951 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6952 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6953 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6955 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6958 C Cartesian derivatives.
6965 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6967 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6971 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6973 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6977 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6979 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6981 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6982 & b1(1,itj1),auxvec(1))
6983 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6985 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6986 & b1(1,itl1),auxvec(1))
6987 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6989 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6991 vv(1)=pizda(1,1)-pizda(2,2)
6992 vv(2)=pizda(2,1)+pizda(1,2)
6993 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6995 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6997 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
7000 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
7003 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
7006 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
7008 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
7010 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7014 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
7016 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
7019 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7021 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
7029 c----------------------------------------------------------------------------
7030 double precision function eello_turn6(i,jj,kk)
7031 implicit real*8 (a-h,o-z)
7032 include 'DIMENSIONS'
7033 include 'DIMENSIONS.ZSCOPT'
7034 include 'COMMON.IOUNITS'
7035 include 'COMMON.CHAIN'
7036 include 'COMMON.DERIV'
7037 include 'COMMON.INTERACT'
7038 include 'COMMON.CONTACTS'
7039 include 'COMMON.TORSION'
7040 include 'COMMON.VAR'
7041 include 'COMMON.GEO'
7042 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
7043 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
7045 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
7046 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
7047 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
7048 C the respective energy moment and not to the cluster cumulant.
7053 iti=itortyp(itype(i))
7054 itk=itortyp(itype(k))
7055 itk1=itortyp(itype(k+1))
7056 itl=itortyp(itype(l))
7057 itj=itortyp(itype(j))
7058 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
7059 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
7060 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7065 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7067 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
7071 derx_turn(lll,kkk,iii)=0.0d0
7078 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7080 cd write (2,*) 'eello6_5',eello6_5
7082 call transpose2(AEA(1,1,1),auxmat(1,1))
7083 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
7084 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
7085 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
7089 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7090 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
7091 s2 = scalar2(b1(1,itk),vtemp1(1))
7093 call transpose2(AEA(1,1,2),atemp(1,1))
7094 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
7095 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
7096 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7100 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
7101 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
7102 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
7104 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
7105 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
7106 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
7107 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
7108 ss13 = scalar2(b1(1,itk),vtemp4(1))
7109 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
7113 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7119 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7121 C Derivatives in gamma(i+2)
7123 call transpose2(AEA(1,1,1),auxmatd(1,1))
7124 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7125 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7126 call transpose2(AEAderg(1,1,2),atempd(1,1))
7127 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7128 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7132 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7133 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7134 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7140 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7141 C Derivatives in gamma(i+3)
7143 call transpose2(AEA(1,1,1),auxmatd(1,1))
7144 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7145 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7146 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7150 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7151 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7152 s2d = scalar2(b1(1,itk),vtemp1d(1))
7154 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7155 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7157 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7159 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7160 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7161 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7171 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7172 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7174 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7175 & -0.5d0*ekont*(s2d+s12d)
7177 C Derivatives in gamma(i+4)
7178 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7179 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7180 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7182 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7183 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7184 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7194 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7196 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7198 C Derivatives in gamma(i+5)
7200 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7201 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7202 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7206 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7207 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7208 s2d = scalar2(b1(1,itk),vtemp1d(1))
7210 call transpose2(AEA(1,1,2),atempd(1,1))
7211 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7212 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7216 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7217 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7219 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7220 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7221 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7231 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7232 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7234 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7235 & -0.5d0*ekont*(s2d+s12d)
7237 C Cartesian derivatives
7242 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7243 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7244 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7248 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7249 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7251 s2d = scalar2(b1(1,itk),vtemp1d(1))
7253 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7254 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7255 s8d = -(atempd(1,1)+atempd(2,2))*
7256 & scalar2(cc(1,1,itl),vtemp2(1))
7260 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7262 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7263 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7270 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7273 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7277 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7278 & - 0.5d0*(s8d+s12d)
7280 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7289 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7291 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7292 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7293 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7294 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7295 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7297 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7298 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7299 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7303 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7304 cd & 16*eel_turn6_num
7306 if (j.lt.nres-1) then
7313 if (l.lt.nres-1) then
7321 ggg1(ll)=eel_turn6*g_contij(ll,1)
7322 ggg2(ll)=eel_turn6*g_contij(ll,2)
7323 ghalf=0.5d0*ggg1(ll)
7325 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7326 & +ekont*derx_turn(ll,2,1)
7327 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7328 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7329 & +ekont*derx_turn(ll,4,1)
7330 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7331 ghalf=0.5d0*ggg2(ll)
7333 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7334 & +ekont*derx_turn(ll,2,2)
7335 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7336 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7337 & +ekont*derx_turn(ll,4,2)
7338 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7343 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7348 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7354 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7359 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7363 cd write (2,*) iii,g_corr6_loc(iii)
7366 eello_turn6=ekont*eel_turn6
7367 cd write (2,*) 'ekont',ekont
7368 cd write (2,*) 'eel_turn6',ekont*eel_turn6
7371 crc-------------------------------------------------
7372 SUBROUTINE MATVEC2(A1,V1,V2)
7373 implicit real*8 (a-h,o-z)
7374 include 'DIMENSIONS'
7375 DIMENSION A1(2,2),V1(2),V2(2)
7379 c 3 VI=VI+A1(I,K)*V1(K)
7383 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7384 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7389 C---------------------------------------
7390 SUBROUTINE MATMAT2(A1,A2,A3)
7391 implicit real*8 (a-h,o-z)
7392 include 'DIMENSIONS'
7393 DIMENSION A1(2,2),A2(2,2),A3(2,2)
7394 c DIMENSION AI3(2,2)
7398 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
7404 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7405 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7406 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7407 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7415 c-------------------------------------------------------------------------
7416 double precision function scalar2(u,v)
7418 double precision u(2),v(2)
7421 scalar2=u(1)*v(1)+u(2)*v(2)
7425 C-----------------------------------------------------------------------------
7427 subroutine transpose2(a,at)
7429 double precision a(2,2),at(2,2)
7436 c--------------------------------------------------------------------------
7437 subroutine transpose(n,a,at)
7440 double precision a(n,n),at(n,n)
7448 C---------------------------------------------------------------------------
7449 subroutine prodmat3(a1,a2,kk,transp,prod)
7452 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7454 crc double precision auxmat(2,2),prod_(2,2)
7457 crc call transpose2(kk(1,1),auxmat(1,1))
7458 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7459 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7461 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7462 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7463 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7464 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7465 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7466 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7467 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7468 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7471 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7472 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7474 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7475 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7476 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7477 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7478 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7479 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7480 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7481 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7484 c call transpose2(a2(1,1),a2t(1,1))
7487 crc print *,((prod_(i,j),i=1,2),j=1,2)
7488 crc print *,((prod(i,j),i=1,2),j=1,2)
7492 C-----------------------------------------------------------------------------
7493 double precision function scalar(u,v)
7495 double precision u(3),v(3)