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)
3593 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
3594 & i,theta(i)*rad2deg,phii*rad2deg,
3595 & phii1*rad2deg,ethetai
3596 etheta=etheta+ethetai
3597 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3598 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3599 gloc(nphi+i-2,icg)=wang*dethetai
3605 c-----------------------------------------------------------------------------
3606 subroutine esc(escloc)
3607 C Calculate the local energy of a side chain and its derivatives in the
3608 C corresponding virtual-bond valence angles THETA and the spherical angles
3610 implicit real*8 (a-h,o-z)
3611 include 'DIMENSIONS'
3612 include 'DIMENSIONS.ZSCOPT'
3613 include 'COMMON.GEO'
3614 include 'COMMON.LOCAL'
3615 include 'COMMON.VAR'
3616 include 'COMMON.INTERACT'
3617 include 'COMMON.DERIV'
3618 include 'COMMON.CHAIN'
3619 include 'COMMON.IOUNITS'
3620 include 'COMMON.NAMES'
3621 include 'COMMON.FFIELD'
3622 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3623 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
3624 common /sccalc/ time11,time12,time112,theti,it,nlobit
3627 c write (iout,'(a)') 'ESC'
3628 do i=loc_start,loc_end
3630 if (it.eq.10) goto 1
3632 c print *,'i=',i,' it=',it,' nlobit=',nlobit
3633 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3634 theti=theta(i+1)-pipol
3638 c write (iout,*) "i",i," x",x(1),x(2),x(3)
3640 if (x(2).gt.pi-delta) then
3644 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3646 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3647 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3649 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3650 & ddersc0(1),dersc(1))
3651 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3652 & ddersc0(3),dersc(3))
3654 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3656 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3657 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3658 & dersc0(2),esclocbi,dersc02)
3659 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3661 call splinthet(x(2),0.5d0*delta,ss,ssd)
3666 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3668 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3669 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3671 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3673 c write (iout,*) escloci
3674 else if (x(2).lt.delta) then
3678 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3680 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3681 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3683 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3684 & ddersc0(1),dersc(1))
3685 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3686 & ddersc0(3),dersc(3))
3688 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3690 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3691 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3692 & dersc0(2),esclocbi,dersc02)
3693 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3698 call splinthet(x(2),0.5d0*delta,ss,ssd)
3700 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3702 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3703 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3705 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3706 c write (iout,*) escloci
3708 call enesc(x,escloci,dersc,ddummy,.false.)
3711 escloc=escloc+escloci
3712 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3714 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3716 gloc(ialph(i,1),icg)=wscloc*dersc(2)
3717 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3722 C---------------------------------------------------------------------------
3723 subroutine enesc(x,escloci,dersc,ddersc,mixed)
3724 implicit real*8 (a-h,o-z)
3725 include 'DIMENSIONS'
3726 include 'COMMON.GEO'
3727 include 'COMMON.LOCAL'
3728 include 'COMMON.IOUNITS'
3729 common /sccalc/ time11,time12,time112,theti,it,nlobit
3730 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3731 double precision contr(maxlob,-1:1)
3733 c write (iout,*) 'it=',it,' nlobit=',nlobit
3737 if (mixed) ddersc(j)=0.0d0
3741 C Because of periodicity of the dependence of the SC energy in omega we have
3742 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3743 C To avoid underflows, first compute & store the exponents.
3751 z(k)=x(k)-censc(k,j,it)
3756 Axk=Axk+gaussc(l,k,j,it)*z(l)
3762 expfac=expfac+Ax(k,j,iii)*z(k)
3770 C As in the case of ebend, we want to avoid underflows in exponentiation and
3771 C subsequent NaNs and INFs in energy calculation.
3772 C Find the largest exponent
3776 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3780 cd print *,'it=',it,' emin=',emin
3782 C Compute the contribution to SC energy and derivatives
3786 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
3787 cd print *,'j=',j,' expfac=',expfac
3788 escloc_i=escloc_i+expfac
3790 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3794 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3795 & +gaussc(k,2,j,it))*expfac
3802 dersc(1)=dersc(1)/cos(theti)**2
3803 ddersc(1)=ddersc(1)/cos(theti)**2
3806 escloci=-(dlog(escloc_i)-emin)
3808 dersc(j)=dersc(j)/escloc_i
3812 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3817 C------------------------------------------------------------------------------
3818 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3819 implicit real*8 (a-h,o-z)
3820 include 'DIMENSIONS'
3821 include 'COMMON.GEO'
3822 include 'COMMON.LOCAL'
3823 include 'COMMON.IOUNITS'
3824 common /sccalc/ time11,time12,time112,theti,it,nlobit
3825 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3826 double precision contr(maxlob)
3837 z(k)=x(k)-censc(k,j,it)
3843 Axk=Axk+gaussc(l,k,j,it)*z(l)
3849 expfac=expfac+Ax(k,j)*z(k)
3854 C As in the case of ebend, we want to avoid underflows in exponentiation and
3855 C subsequent NaNs and INFs in energy calculation.
3856 C Find the largest exponent
3859 if (emin.gt.contr(j)) emin=contr(j)
3863 C Compute the contribution to SC energy and derivatives
3867 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
3868 escloc_i=escloc_i+expfac
3870 dersc(k)=dersc(k)+Ax(k,j)*expfac
3872 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3873 & +gaussc(1,2,j,it))*expfac
3877 dersc(1)=dersc(1)/cos(theti)**2
3878 dersc12=dersc12/cos(theti)**2
3879 escloci=-(dlog(escloc_i)-emin)
3881 dersc(j)=dersc(j)/escloc_i
3883 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3887 c----------------------------------------------------------------------------------
3888 subroutine esc(escloc)
3889 C Calculate the local energy of a side chain and its derivatives in the
3890 C corresponding virtual-bond valence angles THETA and the spherical angles
3891 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3892 C added by Urszula Kozlowska. 07/11/2007
3894 implicit real*8 (a-h,o-z)
3895 include 'DIMENSIONS'
3896 include 'DIMENSIONS.ZSCOPT'
3897 include 'COMMON.GEO'
3898 include 'COMMON.LOCAL'
3899 include 'COMMON.VAR'
3900 include 'COMMON.SCROT'
3901 include 'COMMON.INTERACT'
3902 include 'COMMON.DERIV'
3903 include 'COMMON.CHAIN'
3904 include 'COMMON.IOUNITS'
3905 include 'COMMON.NAMES'
3906 include 'COMMON.FFIELD'
3907 include 'COMMON.CONTROL'
3908 include 'COMMON.VECTORS'
3909 double precision x_prime(3),y_prime(3),z_prime(3)
3910 & , sumene,dsc_i,dp2_i,x(65),
3911 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3912 & de_dxx,de_dyy,de_dzz,de_dt
3913 double precision s1_t,s1_6_t,s2_t,s2_6_t
3915 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3916 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3917 & dt_dCi(3),dt_dCi1(3)
3918 common /sccalc/ time11,time12,time112,theti,it,nlobit
3921 do i=loc_start,loc_end
3922 costtab(i+1) =dcos(theta(i+1))
3923 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3924 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3925 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3926 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3927 cosfac=dsqrt(cosfac2)
3928 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3929 sinfac=dsqrt(sinfac2)
3931 if (it.eq.10) goto 1
3933 C Compute the axes of tghe local cartesian coordinates system; store in
3934 c x_prime, y_prime and z_prime
3941 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3942 C & dc_norm(3,i+nres)
3944 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3945 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3948 z_prime(j) = -uz(j,i-1)
3951 c write (2,*) "x_prime",(x_prime(j),j=1,3)
3952 c write (2,*) "y_prime",(y_prime(j),j=1,3)
3953 c write (2,*) "z_prime",(z_prime(j),j=1,3)
3954 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3955 c & " xy",scalar(x_prime(1),y_prime(1)),
3956 c & " xz",scalar(x_prime(1),z_prime(1)),
3957 c & " yy",scalar(y_prime(1),y_prime(1)),
3958 c & " yz",scalar(y_prime(1),z_prime(1)),
3959 c & " zz",scalar(z_prime(1),z_prime(1))
3961 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3962 C to local coordinate system. Store in xx, yy, zz.
3968 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3969 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3970 zz = zz + z_prime(j)*dc_norm(j,i+nres)
3977 C Compute the energy of the ith side cbain
3979 c write (2,*) "xx",xx," yy",yy," zz",zz
3982 x(j) = sc_parmin(j,it)
3985 Cc diagnostics - remove later
3987 yy1 = dsin(alph(2))*dcos(omeg(2))
3988 zz1 = -dsin(alph(2))*dsin(omeg(2))
3989 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3990 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3992 C," --- ", xx_w,yy_w,zz_w
3995 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
3996 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
3998 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
3999 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
4001 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
4002 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
4003 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
4004 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
4005 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
4007 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
4008 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
4009 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
4010 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
4011 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
4013 dsc_i = 0.743d0+x(61)
4015 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4016 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
4017 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
4018 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
4019 s1=(1+x(63))/(0.1d0 + dscp1)
4020 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
4021 s2=(1+x(65))/(0.1d0 + dscp2)
4022 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
4023 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
4024 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
4025 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
4027 c & dscp1,dscp2,sumene
4028 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4029 escloc = escloc + sumene
4030 c write (2,*) "escloc",escloc
4031 if (.not. calc_grad) goto 1
4035 C This section to check the numerical derivatives of the energy of ith side
4036 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
4037 C #define DEBUG in the code to turn it on.
4039 write (2,*) "sumene =",sumene
4043 write (2,*) xx,yy,zz
4044 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4045 de_dxx_num=(sumenep-sumene)/aincr
4047 write (2,*) "xx+ sumene from enesc=",sumenep
4050 write (2,*) xx,yy,zz
4051 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4052 de_dyy_num=(sumenep-sumene)/aincr
4054 write (2,*) "yy+ sumene from enesc=",sumenep
4057 write (2,*) xx,yy,zz
4058 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4059 de_dzz_num=(sumenep-sumene)/aincr
4061 write (2,*) "zz+ sumene from enesc=",sumenep
4062 costsave=cost2tab(i+1)
4063 sintsave=sint2tab(i+1)
4064 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
4065 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
4066 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4067 de_dt_num=(sumenep-sumene)/aincr
4068 write (2,*) " t+ sumene from enesc=",sumenep
4069 cost2tab(i+1)=costsave
4070 sint2tab(i+1)=sintsave
4071 C End of diagnostics section.
4074 C Compute the gradient of esc
4076 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
4077 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
4078 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
4079 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
4080 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
4081 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
4082 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
4083 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
4084 pom1=(sumene3*sint2tab(i+1)+sumene1)
4085 & *(pom_s1/dscp1+pom_s16*dscp1**4)
4086 pom2=(sumene4*cost2tab(i+1)+sumene2)
4087 & *(pom_s2/dscp2+pom_s26*dscp2**4)
4088 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4089 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4090 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4092 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4093 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4094 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4096 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4097 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4098 & +(pom1+pom2)*pom_dx
4100 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4103 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4104 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4105 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4107 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4108 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4109 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4110 & +x(59)*zz**2 +x(60)*xx*zz
4111 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4112 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4113 & +(pom1-pom2)*pom_dy
4115 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4118 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4119 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4120 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4121 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
4122 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
4123 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4124 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4125 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
4127 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4130 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4131 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4132 & +pom1*pom_dt1+pom2*pom_dt2
4134 write(2,*), "de_dt = ", de_dt,de_dt_num
4138 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4139 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4140 cosfac2xx=cosfac2*xx
4141 sinfac2yy=sinfac2*yy
4143 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4145 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4147 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4148 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4149 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4150 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4151 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4152 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4153 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4154 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4155 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4156 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4160 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
4161 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
4164 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4165 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4166 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4168 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4169 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4173 dXX_Ctab(k,i)=dXX_Ci(k)
4174 dXX_C1tab(k,i)=dXX_Ci1(k)
4175 dYY_Ctab(k,i)=dYY_Ci(k)
4176 dYY_C1tab(k,i)=dYY_Ci1(k)
4177 dZZ_Ctab(k,i)=dZZ_Ci(k)
4178 dZZ_C1tab(k,i)=dZZ_Ci1(k)
4179 dXX_XYZtab(k,i)=dXX_XYZ(k)
4180 dYY_XYZtab(k,i)=dYY_XYZ(k)
4181 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4185 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4186 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4187 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4188 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
4189 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4191 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4192 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4193 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4194 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4195 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4196 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4197 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
4198 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4200 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4201 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4203 C to check gradient call subroutine check_grad
4210 c------------------------------------------------------------------------------
4211 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4213 C This procedure calculates two-body contact function g(rij) and its derivative:
4216 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
4219 C where x=(rij-r0ij)/delta
4221 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4224 double precision rij,r0ij,eps0ij,fcont,fprimcont
4225 double precision x,x2,x4,delta
4229 if (x.lt.-1.0D0) then
4232 else if (x.le.1.0D0) then
4235 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4236 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4243 c------------------------------------------------------------------------------
4244 subroutine splinthet(theti,delta,ss,ssder)
4245 implicit real*8 (a-h,o-z)
4246 include 'DIMENSIONS'
4247 include 'DIMENSIONS.ZSCOPT'
4248 include 'COMMON.VAR'
4249 include 'COMMON.GEO'
4252 if (theti.gt.pipol) then
4253 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4255 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4260 c------------------------------------------------------------------------------
4261 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4263 double precision x,x0,delta,f0,f1,fprim0,f,fprim
4264 double precision ksi,ksi2,ksi3,a1,a2,a3
4265 a1=fprim0*delta/(f1-f0)
4271 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4272 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4275 c------------------------------------------------------------------------------
4276 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4278 double precision x,x0,delta,f0x,f1x,fprim0x,fx
4279 double precision ksi,ksi2,ksi3,a1,a2,a3
4284 a2=3*(f1x-f0x)-2*fprim0x*delta
4285 a3=fprim0x*delta-2*(f1x-f0x)
4286 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4289 C-----------------------------------------------------------------------------
4291 C-----------------------------------------------------------------------------
4292 subroutine etor(etors,edihcnstr,fact)
4293 implicit real*8 (a-h,o-z)
4294 include 'DIMENSIONS'
4295 include 'DIMENSIONS.ZSCOPT'
4296 include 'COMMON.VAR'
4297 include 'COMMON.GEO'
4298 include 'COMMON.LOCAL'
4299 include 'COMMON.TORSION'
4300 include 'COMMON.INTERACT'
4301 include 'COMMON.DERIV'
4302 include 'COMMON.CHAIN'
4303 include 'COMMON.NAMES'
4304 include 'COMMON.IOUNITS'
4305 include 'COMMON.FFIELD'
4306 include 'COMMON.TORCNSTR'
4308 C Set lprn=.true. for debugging
4312 do i=iphi_start,iphi_end
4313 itori=itortyp(itype(i-2))
4314 itori1=itortyp(itype(i-1))
4317 C Proline-Proline pair is a special case...
4318 if (itori.eq.3 .and. itori1.eq.3) then
4319 if (phii.gt.-dwapi3) then
4321 fac=1.0D0/(1.0D0-cosphi)
4322 etorsi=v1(1,3,3)*fac
4323 etorsi=etorsi+etorsi
4324 etors=etors+etorsi-v1(1,3,3)
4325 gloci=gloci-3*fac*etorsi*dsin(3*phii)
4328 v1ij=v1(j+1,itori,itori1)
4329 v2ij=v2(j+1,itori,itori1)
4332 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4333 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4337 v1ij=v1(j,itori,itori1)
4338 v2ij=v2(j,itori,itori1)
4341 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4342 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4346 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4347 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4348 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4349 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4350 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4352 ! 6/20/98 - dihedral angle constraints
4355 itori=idih_constr(i)
4358 if (difi.gt.drange(i)) then
4360 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4361 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4362 else if (difi.lt.-drange(i)) then
4364 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4365 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4367 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4368 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4370 ! write (iout,*) 'edihcnstr',edihcnstr
4373 c------------------------------------------------------------------------------
4375 subroutine etor(etors,edihcnstr,fact)
4376 implicit real*8 (a-h,o-z)
4377 include 'DIMENSIONS'
4378 include 'DIMENSIONS.ZSCOPT'
4379 include 'COMMON.VAR'
4380 include 'COMMON.GEO'
4381 include 'COMMON.LOCAL'
4382 include 'COMMON.TORSION'
4383 include 'COMMON.INTERACT'
4384 include 'COMMON.DERIV'
4385 include 'COMMON.CHAIN'
4386 include 'COMMON.NAMES'
4387 include 'COMMON.IOUNITS'
4388 include 'COMMON.FFIELD'
4389 include 'COMMON.TORCNSTR'
4391 C Set lprn=.true. for debugging
4395 do i=iphi_start,iphi_end
4396 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4397 itori=itortyp(itype(i-2))
4398 itori1=itortyp(itype(i-1))
4401 C Regular cosine and sine terms
4402 do j=1,nterm(itori,itori1)
4403 v1ij=v1(j,itori,itori1)
4404 v2ij=v2(j,itori,itori1)
4407 etors=etors+v1ij*cosphi+v2ij*sinphi
4408 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4412 C E = SUM ----------------------------------- - v1
4413 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4415 cosphi=dcos(0.5d0*phii)
4416 sinphi=dsin(0.5d0*phii)
4417 do j=1,nlor(itori,itori1)
4418 vl1ij=vlor1(j,itori,itori1)
4419 vl2ij=vlor2(j,itori,itori1)
4420 vl3ij=vlor3(j,itori,itori1)
4421 pom=vl2ij*cosphi+vl3ij*sinphi
4422 pom1=1.0d0/(pom*pom+1.0d0)
4423 etors=etors+vl1ij*pom1
4425 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4427 C Subtract the constant term
4428 etors=etors-v0(itori,itori1)
4430 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4431 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4432 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4433 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4434 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4437 ! 6/20/98 - dihedral angle constraints
4440 itori=idih_constr(i)
4442 difi=pinorm(phii-phi0(i))
4444 if (difi.gt.drange(i)) then
4446 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4447 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4448 edihi=0.25d0*ftors*difi**4
4449 else if (difi.lt.-drange(i)) then
4451 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4452 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4453 edihi=0.25d0*ftors*difi**4
4457 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4459 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4460 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4462 ! write (iout,*) 'edihcnstr',edihcnstr
4465 c----------------------------------------------------------------------------
4466 subroutine etor_d(etors_d,fact2)
4467 C 6/23/01 Compute double torsional energy
4468 implicit real*8 (a-h,o-z)
4469 include 'DIMENSIONS'
4470 include 'DIMENSIONS.ZSCOPT'
4471 include 'COMMON.VAR'
4472 include 'COMMON.GEO'
4473 include 'COMMON.LOCAL'
4474 include 'COMMON.TORSION'
4475 include 'COMMON.INTERACT'
4476 include 'COMMON.DERIV'
4477 include 'COMMON.CHAIN'
4478 include 'COMMON.NAMES'
4479 include 'COMMON.IOUNITS'
4480 include 'COMMON.FFIELD'
4481 include 'COMMON.TORCNSTR'
4483 C Set lprn=.true. for debugging
4487 do i=iphi_start,iphi_end-1
4488 if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4490 itori=itortyp(itype(i-2))
4491 itori1=itortyp(itype(i-1))
4492 itori2=itortyp(itype(i))
4497 C Regular cosine and sine terms
4498 do j=1,ntermd_1(itori,itori1,itori2)
4499 v1cij=v1c(1,j,itori,itori1,itori2)
4500 v1sij=v1s(1,j,itori,itori1,itori2)
4501 v2cij=v1c(2,j,itori,itori1,itori2)
4502 v2sij=v1s(2,j,itori,itori1,itori2)
4503 cosphi1=dcos(j*phii)
4504 sinphi1=dsin(j*phii)
4505 cosphi2=dcos(j*phii1)
4506 sinphi2=dsin(j*phii1)
4507 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4508 & v2cij*cosphi2+v2sij*sinphi2
4509 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4510 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4512 do k=2,ntermd_2(itori,itori1,itori2)
4514 v1cdij = v2c(k,l,itori,itori1,itori2)
4515 v2cdij = v2c(l,k,itori,itori1,itori2)
4516 v1sdij = v2s(k,l,itori,itori1,itori2)
4517 v2sdij = v2s(l,k,itori,itori1,itori2)
4518 cosphi1p2=dcos(l*phii+(k-l)*phii1)
4519 cosphi1m2=dcos(l*phii-(k-l)*phii1)
4520 sinphi1p2=dsin(l*phii+(k-l)*phii1)
4521 sinphi1m2=dsin(l*phii-(k-l)*phii1)
4522 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4523 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
4524 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4525 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4526 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4527 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4530 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4531 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4537 c------------------------------------------------------------------------------
4538 subroutine eback_sc_corr(esccor)
4539 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4540 c conformational states; temporarily implemented as differences
4541 c between UNRES torsional potentials (dependent on three types of
4542 c residues) and the torsional potentials dependent on all 20 types
4543 c of residues computed from AM1 energy surfaces of terminally-blocked
4544 c amino-acid residues.
4545 implicit real*8 (a-h,o-z)
4546 include 'DIMENSIONS'
4547 include 'DIMENSIONS.ZSCOPT'
4548 include 'COMMON.VAR'
4549 include 'COMMON.GEO'
4550 include 'COMMON.LOCAL'
4551 include 'COMMON.TORSION'
4552 include 'COMMON.SCCOR'
4553 include 'COMMON.INTERACT'
4554 include 'COMMON.DERIV'
4555 include 'COMMON.CHAIN'
4556 include 'COMMON.NAMES'
4557 include 'COMMON.IOUNITS'
4558 include 'COMMON.FFIELD'
4559 include 'COMMON.CONTROL'
4561 C Set lprn=.true. for debugging
4564 c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
4566 do i=itau_start,itau_end
4568 isccori=isccortyp(itype(i-2))
4569 isccori1=isccortyp(itype(i-1))
4571 cccc Added 9 May 2012
4572 cc Tauangle is torsional engle depending on the value of first digit
4573 c(see comment below)
4574 cc Omicron is flat angle depending on the value of first digit
4575 c(see comment below)
4578 do intertyp=1,3 !intertyp
4579 cc Added 09 May 2012 (Adasko)
4580 cc Intertyp means interaction type of backbone mainchain correlation:
4581 c 1 = SC...Ca...Ca...Ca
4582 c 2 = Ca...Ca...Ca...SC
4583 c 3 = SC...Ca...Ca...SCi
4585 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
4586 & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
4587 & (itype(i-1).eq.21)))
4588 & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
4589 & .or.(itype(i-2).eq.21)))
4590 & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
4591 & (itype(i-1).eq.21)))) cycle
4592 if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
4593 if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
4595 do j=1,nterm_sccor(isccori,isccori1)
4596 v1ij=v1sccor(j,intertyp,isccori,isccori1)
4597 v2ij=v2sccor(j,intertyp,isccori,isccori1)
4598 cosphi=dcos(j*tauangle(intertyp,i))
4599 sinphi=dsin(j*tauangle(intertyp,i))
4600 esccor=esccor+v1ij*cosphi+v2ij*sinphi
4601 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4603 gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
4604 c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
4605 c &gloc_sc(intertyp,i-3,icg)
4607 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4608 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4609 & (v1sccor(j,intertyp,itori,itori1),j=1,6)
4610 & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
4611 gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
4615 c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
4619 c------------------------------------------------------------------------------
4620 subroutine multibody(ecorr)
4621 C This subroutine calculates multi-body contributions to energy following
4622 C the idea of Skolnick et al. If side chains I and J make a contact and
4623 C at the same time side chains I+1 and J+1 make a contact, an extra
4624 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4625 implicit real*8 (a-h,o-z)
4626 include 'DIMENSIONS'
4627 include 'COMMON.IOUNITS'
4628 include 'COMMON.DERIV'
4629 include 'COMMON.INTERACT'
4630 include 'COMMON.CONTACTS'
4631 double precision gx(3),gx1(3)
4634 C Set lprn=.true. for debugging
4638 write (iout,'(a)') 'Contact function values:'
4640 write (iout,'(i2,20(1x,i2,f10.5))')
4641 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4656 num_conti=num_cont(i)
4657 num_conti1=num_cont(i1)
4662 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4663 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4664 cd & ' ishift=',ishift
4665 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4666 C The system gains extra energy.
4667 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4668 endif ! j1==j+-ishift
4677 c------------------------------------------------------------------------------
4678 double precision function esccorr(i,j,k,l,jj,kk)
4679 implicit real*8 (a-h,o-z)
4680 include 'DIMENSIONS'
4681 include 'COMMON.IOUNITS'
4682 include 'COMMON.DERIV'
4683 include 'COMMON.INTERACT'
4684 include 'COMMON.CONTACTS'
4685 double precision gx(3),gx1(3)
4690 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4691 C Calculate the multi-body contribution to energy.
4692 C Calculate multi-body contributions to the gradient.
4693 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4694 cd & k,l,(gacont(m,kk,k),m=1,3)
4696 gx(m) =ekl*gacont(m,jj,i)
4697 gx1(m)=eij*gacont(m,kk,k)
4698 gradxorr(m,i)=gradxorr(m,i)-gx(m)
4699 gradxorr(m,j)=gradxorr(m,j)+gx(m)
4700 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4701 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4705 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4710 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4716 c------------------------------------------------------------------------------
4718 subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4719 implicit real*8 (a-h,o-z)
4720 include 'DIMENSIONS'
4721 integer dimen1,dimen2,atom,indx
4722 double precision buffer(dimen1,dimen2)
4723 double precision zapas
4724 common /contacts_hb/ zapas(3,20,maxres,7),
4725 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4726 & num_cont_hb(maxres),jcont_hb(20,maxres)
4727 num_kont=num_cont_hb(atom)
4731 buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4734 buffer(i,indx+22)=facont_hb(i,atom)
4735 buffer(i,indx+23)=ees0p(i,atom)
4736 buffer(i,indx+24)=ees0m(i,atom)
4737 buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4739 buffer(1,indx+26)=dfloat(num_kont)
4742 c------------------------------------------------------------------------------
4743 subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4744 implicit real*8 (a-h,o-z)
4745 include 'DIMENSIONS'
4746 integer dimen1,dimen2,atom,indx
4747 double precision buffer(dimen1,dimen2)
4748 double precision zapas
4749 common /contacts_hb/ zapas(3,20,maxres,7),
4750 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4751 & num_cont_hb(maxres),jcont_hb(20,maxres)
4752 num_kont=buffer(1,indx+26)
4753 num_kont_old=num_cont_hb(atom)
4754 num_cont_hb(atom)=num_kont+num_kont_old
4759 zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4762 facont_hb(ii,atom)=buffer(i,indx+22)
4763 ees0p(ii,atom)=buffer(i,indx+23)
4764 ees0m(ii,atom)=buffer(i,indx+24)
4765 jcont_hb(ii,atom)=buffer(i,indx+25)
4769 c------------------------------------------------------------------------------
4771 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4772 C This subroutine calculates multi-body contributions to hydrogen-bonding
4773 implicit real*8 (a-h,o-z)
4774 include 'DIMENSIONS'
4775 include 'DIMENSIONS.ZSCOPT'
4776 include 'COMMON.IOUNITS'
4778 include 'COMMON.INFO'
4780 include 'COMMON.FFIELD'
4781 include 'COMMON.DERIV'
4782 include 'COMMON.INTERACT'
4783 include 'COMMON.CONTACTS'
4785 parameter (max_cont=maxconts)
4786 parameter (max_dim=2*(8*3+2))
4787 parameter (msglen1=max_cont*max_dim*4)
4788 parameter (msglen2=2*msglen1)
4789 integer source,CorrelType,CorrelID,Error
4790 double precision buffer(max_cont,max_dim)
4792 double precision gx(3),gx1(3)
4795 C Set lprn=.true. for debugging
4800 if (fgProcs.le.1) goto 30
4802 write (iout,'(a)') 'Contact function values:'
4804 write (iout,'(2i3,50(1x,i2,f5.2))')
4805 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4806 & j=1,num_cont_hb(i))
4809 C Caution! Following code assumes that electrostatic interactions concerning
4810 C a given atom are split among at most two processors!
4820 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4823 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4824 if (MyRank.gt.0) then
4825 C Send correlation contributions to the preceding processor
4827 nn=num_cont_hb(iatel_s)
4828 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4829 cd write (iout,*) 'The BUFFER array:'
4831 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4833 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4835 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4836 C Clear the contacts of the atom passed to the neighboring processor
4837 nn=num_cont_hb(iatel_s+1)
4839 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4841 num_cont_hb(iatel_s)=0
4843 cd write (iout,*) 'Processor ',MyID,MyRank,
4844 cd & ' is sending correlation contribution to processor',MyID-1,
4845 cd & ' msglen=',msglen
4846 cd write (*,*) 'Processor ',MyID,MyRank,
4847 cd & ' is sending correlation contribution to processor',MyID-1,
4848 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4849 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4850 cd write (iout,*) 'Processor ',MyID,
4851 cd & ' has sent correlation contribution to processor',MyID-1,
4852 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4853 cd write (*,*) 'Processor ',MyID,
4854 cd & ' has sent correlation contribution to processor',MyID-1,
4855 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4857 endif ! (MyRank.gt.0)
4861 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4862 if (MyRank.lt.fgProcs-1) then
4863 C Receive correlation contributions from the next processor
4865 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4866 cd write (iout,*) 'Processor',MyID,
4867 cd & ' is receiving correlation contribution from processor',MyID+1,
4868 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4869 cd write (*,*) 'Processor',MyID,
4870 cd & ' is receiving correlation contribution from processor',MyID+1,
4871 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4873 do while (nbytes.le.0)
4874 call mp_probe(MyID+1,CorrelType,nbytes)
4876 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4877 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4878 cd write (iout,*) 'Processor',MyID,
4879 cd & ' has received correlation contribution from processor',MyID+1,
4880 cd & ' msglen=',msglen,' nbytes=',nbytes
4881 cd write (iout,*) 'The received BUFFER array:'
4883 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4885 if (msglen.eq.msglen1) then
4886 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4887 else if (msglen.eq.msglen2) then
4888 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4889 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4892 & 'ERROR!!!! message length changed while processing correlations.'
4894 & 'ERROR!!!! message length changed while processing correlations.'
4895 call mp_stopall(Error)
4896 endif ! msglen.eq.msglen1
4897 endif ! MyRank.lt.fgProcs-1
4904 write (iout,'(a)') 'Contact function values:'
4906 write (iout,'(2i3,50(1x,i2,f5.2))')
4907 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4908 & j=1,num_cont_hb(i))
4912 C Remove the loop below after debugging !!!
4919 C Calculate the local-electrostatic correlation terms
4920 do i=iatel_s,iatel_e+1
4922 num_conti=num_cont_hb(i)
4923 num_conti1=num_cont_hb(i+1)
4928 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4929 c & ' jj=',jj,' kk=',kk
4930 if (j1.eq.j+1 .or. j1.eq.j-1) then
4931 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4932 C The system gains extra energy.
4933 ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4935 else if (j1.eq.j) then
4936 C Contacts I-J and I-(J+1) occur simultaneously.
4937 C The system loses extra energy.
4938 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4943 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4944 c & ' jj=',jj,' kk=',kk
4946 C Contacts I-J and (I+1)-J occur simultaneously.
4947 C The system loses extra energy.
4948 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4955 c------------------------------------------------------------------------------
4956 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4958 C This subroutine calculates multi-body contributions to hydrogen-bonding
4959 implicit real*8 (a-h,o-z)
4960 include 'DIMENSIONS'
4961 include 'DIMENSIONS.ZSCOPT'
4962 include 'COMMON.IOUNITS'
4964 include 'COMMON.INFO'
4966 include 'COMMON.FFIELD'
4967 include 'COMMON.DERIV'
4968 include 'COMMON.INTERACT'
4969 include 'COMMON.CONTACTS'
4971 parameter (max_cont=maxconts)
4972 parameter (max_dim=2*(8*3+2))
4973 parameter (msglen1=max_cont*max_dim*4)
4974 parameter (msglen2=2*msglen1)
4975 integer source,CorrelType,CorrelID,Error
4976 double precision buffer(max_cont,max_dim)
4978 double precision gx(3),gx1(3)
4981 C Set lprn=.true. for debugging
4987 if (fgProcs.le.1) goto 30
4989 write (iout,'(a)') 'Contact function values:'
4991 write (iout,'(2i3,50(1x,i2,f5.2))')
4992 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4993 & j=1,num_cont_hb(i))
4996 C Caution! Following code assumes that electrostatic interactions concerning
4997 C a given atom are split among at most two processors!
5007 cd write (iout,*) 'MyRank',MyRank,' mm',mm
5010 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
5011 if (MyRank.gt.0) then
5012 C Send correlation contributions to the preceding processor
5014 nn=num_cont_hb(iatel_s)
5015 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
5016 cd write (iout,*) 'The BUFFER array:'
5018 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
5020 if (ielstart(iatel_s).gt.iatel_s+ispp) then
5022 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
5023 C Clear the contacts of the atom passed to the neighboring processor
5024 nn=num_cont_hb(iatel_s+1)
5026 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
5028 num_cont_hb(iatel_s)=0
5030 cd write (iout,*) 'Processor ',MyID,MyRank,
5031 cd & ' is sending correlation contribution to processor',MyID-1,
5032 cd & ' msglen=',msglen
5033 cd write (*,*) 'Processor ',MyID,MyRank,
5034 cd & ' is sending correlation contribution to processor',MyID-1,
5035 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5036 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
5037 cd write (iout,*) 'Processor ',MyID,
5038 cd & ' has sent correlation contribution to processor',MyID-1,
5039 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5040 cd write (*,*) 'Processor ',MyID,
5041 cd & ' has sent correlation contribution to processor',MyID-1,
5042 cd & ' msglen=',msglen,' CorrelID=',CorrelID
5044 endif ! (MyRank.gt.0)
5048 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
5049 if (MyRank.lt.fgProcs-1) then
5050 C Receive correlation contributions from the next processor
5052 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
5053 cd write (iout,*) 'Processor',MyID,
5054 cd & ' is receiving correlation contribution from processor',MyID+1,
5055 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5056 cd write (*,*) 'Processor',MyID,
5057 cd & ' is receiving correlation contribution from processor',MyID+1,
5058 cd & ' msglen=',msglen,' CorrelType=',CorrelType
5060 do while (nbytes.le.0)
5061 call mp_probe(MyID+1,CorrelType,nbytes)
5063 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
5064 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
5065 cd write (iout,*) 'Processor',MyID,
5066 cd & ' has received correlation contribution from processor',MyID+1,
5067 cd & ' msglen=',msglen,' nbytes=',nbytes
5068 cd write (iout,*) 'The received BUFFER array:'
5070 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
5072 if (msglen.eq.msglen1) then
5073 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
5074 else if (msglen.eq.msglen2) then
5075 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
5076 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
5079 & 'ERROR!!!! message length changed while processing correlations.'
5081 & 'ERROR!!!! message length changed while processing correlations.'
5082 call mp_stopall(Error)
5083 endif ! msglen.eq.msglen1
5084 endif ! MyRank.lt.fgProcs-1
5091 write (iout,'(a)') 'Contact function values:'
5093 write (iout,'(2i3,50(1x,i2,f5.2))')
5094 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5095 & j=1,num_cont_hb(i))
5101 C Remove the loop below after debugging !!!
5108 C Calculate the dipole-dipole interaction energies
5109 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5110 do i=iatel_s,iatel_e+1
5111 num_conti=num_cont_hb(i)
5118 C Calculate the local-electrostatic correlation terms
5119 do i=iatel_s,iatel_e+1
5121 num_conti=num_cont_hb(i)
5122 num_conti1=num_cont_hb(i+1)
5127 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5128 c & ' jj=',jj,' kk=',kk
5129 if (j1.eq.j+1 .or. j1.eq.j-1) then
5130 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5131 C The system gains extra energy.
5133 sqd1=dsqrt(d_cont(jj,i))
5134 sqd2=dsqrt(d_cont(kk,i1))
5135 sred_geom = sqd1*sqd2
5136 IF (sred_geom.lt.cutoff_corr) THEN
5137 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5139 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5140 c & ' jj=',jj,' kk=',kk
5141 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5142 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5144 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5145 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5148 cd write (iout,*) 'sred_geom=',sred_geom,
5149 cd & ' ekont=',ekont,' fprim=',fprimcont
5150 call calc_eello(i,j,i+1,j1,jj,kk)
5151 if (wcorr4.gt.0.0d0)
5152 & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5153 if (wcorr5.gt.0.0d0)
5154 & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5155 c print *,"wcorr5",ecorr5
5156 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5157 cd write(2,*)'ijkl',i,j,i+1,j1
5158 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5159 & .or. wturn6.eq.0.0d0))then
5160 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5161 ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5162 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5163 cd & 'ecorr6=',ecorr6
5164 cd write (iout,'(4e15.5)') sred_geom,
5165 cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
5166 cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
5167 cd & dabs(eello6(i,j,i+1,j1,jj,kk))
5168 else if (wturn6.gt.0.0d0
5169 & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5170 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5171 eturn6=eturn6+eello_turn6(i,jj,kk)
5172 cd write (2,*) 'multibody_eello:eturn6',eturn6
5176 else if (j1.eq.j) then
5177 C Contacts I-J and I-(J+1) occur simultaneously.
5178 C The system loses extra energy.
5179 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5184 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5185 c & ' jj=',jj,' kk=',kk
5187 C Contacts I-J and (I+1)-J occur simultaneously.
5188 C The system loses extra energy.
5189 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5196 c------------------------------------------------------------------------------
5197 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5198 implicit real*8 (a-h,o-z)
5199 include 'DIMENSIONS'
5200 include 'COMMON.IOUNITS'
5201 include 'COMMON.DERIV'
5202 include 'COMMON.INTERACT'
5203 include 'COMMON.CONTACTS'
5204 double precision gx(3),gx1(3)
5214 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5215 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5216 C Following 4 lines for diagnostics.
5221 c write (iout,*)'Contacts have occurred for peptide groups',i,j,
5223 c write (iout,*)'Contacts have occurred for peptide groups',
5224 c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5225 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5226 C Calculate the multi-body contribution to energy.
5227 ecorr=ecorr+ekont*ees
5229 C Calculate multi-body contributions to the gradient.
5231 ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5232 gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5233 & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5234 & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5235 gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5236 & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5237 & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5238 ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5239 gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5240 & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5241 & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5242 gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5243 & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5244 & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5248 gradcorr(ll,m)=gradcorr(ll,m)+
5249 & ees*ekl*gacont_hbr(ll,jj,i)-
5250 & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5251 & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5256 gradcorr(ll,m)=gradcorr(ll,m)+
5257 & ees*eij*gacont_hbr(ll,kk,k)-
5258 & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5259 & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5266 C---------------------------------------------------------------------------
5267 subroutine dipole(i,j,jj)
5268 implicit real*8 (a-h,o-z)
5269 include 'DIMENSIONS'
5270 include 'DIMENSIONS.ZSCOPT'
5271 include 'COMMON.IOUNITS'
5272 include 'COMMON.CHAIN'
5273 include 'COMMON.FFIELD'
5274 include 'COMMON.DERIV'
5275 include 'COMMON.INTERACT'
5276 include 'COMMON.CONTACTS'
5277 include 'COMMON.TORSION'
5278 include 'COMMON.VAR'
5279 include 'COMMON.GEO'
5280 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5282 iti1 = itortyp(itype(i+1))
5283 if (j.lt.nres-1) then
5284 itj1 = itortyp(itype(j+1))
5289 dipi(iii,1)=Ub2(iii,i)
5290 dipderi(iii)=Ub2der(iii,i)
5291 dipi(iii,2)=b1(iii,iti1)
5292 dipj(iii,1)=Ub2(iii,j)
5293 dipderj(iii)=Ub2der(iii,j)
5294 dipj(iii,2)=b1(iii,itj1)
5298 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5301 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5304 if (.not.calc_grad) return
5309 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5313 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5318 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5319 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5321 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5323 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5325 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5329 C---------------------------------------------------------------------------
5330 subroutine calc_eello(i,j,k,l,jj,kk)
5332 C This subroutine computes matrices and vectors needed to calculate
5333 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5335 implicit real*8 (a-h,o-z)
5336 include 'DIMENSIONS'
5337 include 'DIMENSIONS.ZSCOPT'
5338 include 'COMMON.IOUNITS'
5339 include 'COMMON.CHAIN'
5340 include 'COMMON.DERIV'
5341 include 'COMMON.INTERACT'
5342 include 'COMMON.CONTACTS'
5343 include 'COMMON.TORSION'
5344 include 'COMMON.VAR'
5345 include 'COMMON.GEO'
5346 include 'COMMON.FFIELD'
5347 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5348 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5351 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5352 cd & ' jj=',jj,' kk=',kk
5353 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5356 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5357 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5360 call transpose2(aa1(1,1),aa1t(1,1))
5361 call transpose2(aa2(1,1),aa2t(1,1))
5364 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5365 & aa1tder(1,1,lll,kkk))
5366 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5367 & aa2tder(1,1,lll,kkk))
5371 C parallel orientation of the two CA-CA-CA frames.
5373 iti=itortyp(itype(i))
5377 itk1=itortyp(itype(k+1))
5378 itj=itortyp(itype(j))
5379 if (l.lt.nres-1) then
5380 itl1=itortyp(itype(l+1))
5384 C A1 kernel(j+1) A2T
5386 cd write (iout,'(3f10.5,5x,3f10.5)')
5387 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5389 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5390 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5391 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5392 C Following matrices are needed only for 6-th order cumulants
5393 IF (wcorr6.gt.0.0d0) THEN
5394 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5395 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5396 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5397 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5398 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5399 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5400 & ADtEAderx(1,1,1,1,1,1))
5402 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5403 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5404 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5405 & ADtEA1derx(1,1,1,1,1,1))
5407 C End 6-th order cumulants
5410 cd write (2,*) 'In calc_eello6'
5412 cd write (2,*) 'iii=',iii
5414 cd write (2,*) 'kkk=',kkk
5416 cd write (2,'(3(2f10.5),5x)')
5417 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5422 call transpose2(EUgder(1,1,k),auxmat(1,1))
5423 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5424 call transpose2(EUg(1,1,k),auxmat(1,1))
5425 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5426 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5430 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5431 & EAEAderx(1,1,lll,kkk,iii,1))
5435 C A1T kernel(i+1) A2
5436 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5437 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5438 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5439 C Following matrices are needed only for 6-th order cumulants
5440 IF (wcorr6.gt.0.0d0) THEN
5441 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5442 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5443 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5444 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5445 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
5446 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5447 & ADtEAderx(1,1,1,1,1,2))
5448 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5449 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5450 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5451 & ADtEA1derx(1,1,1,1,1,2))
5453 C End 6-th order cumulants
5454 call transpose2(EUgder(1,1,l),auxmat(1,1))
5455 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5456 call transpose2(EUg(1,1,l),auxmat(1,1))
5457 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5458 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5462 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5463 & EAEAderx(1,1,lll,kkk,iii,2))
5468 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5469 C They are needed only when the fifth- or the sixth-order cumulants are
5471 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5472 call transpose2(AEA(1,1,1),auxmat(1,1))
5473 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5474 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5475 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5476 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5477 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5478 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5479 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5480 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5481 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5482 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5483 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5484 call transpose2(AEA(1,1,2),auxmat(1,1))
5485 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5486 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5487 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5488 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5489 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5490 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5491 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5492 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5493 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5494 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5495 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5496 C Calculate the Cartesian derivatives of the vectors.
5500 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5501 call matvec2(auxmat(1,1),b1(1,iti),
5502 & AEAb1derx(1,lll,kkk,iii,1,1))
5503 call matvec2(auxmat(1,1),Ub2(1,i),
5504 & AEAb2derx(1,lll,kkk,iii,1,1))
5505 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5506 & AEAb1derx(1,lll,kkk,iii,2,1))
5507 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5508 & AEAb2derx(1,lll,kkk,iii,2,1))
5509 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5510 call matvec2(auxmat(1,1),b1(1,itj),
5511 & AEAb1derx(1,lll,kkk,iii,1,2))
5512 call matvec2(auxmat(1,1),Ub2(1,j),
5513 & AEAb2derx(1,lll,kkk,iii,1,2))
5514 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5515 & AEAb1derx(1,lll,kkk,iii,2,2))
5516 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5517 & AEAb2derx(1,lll,kkk,iii,2,2))
5524 C Antiparallel orientation of the two CA-CA-CA frames.
5526 iti=itortyp(itype(i))
5530 itk1=itortyp(itype(k+1))
5531 itl=itortyp(itype(l))
5532 itj=itortyp(itype(j))
5533 if (j.lt.nres-1) then
5534 itj1=itortyp(itype(j+1))
5538 C A2 kernel(j-1)T A1T
5539 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5540 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5541 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5542 C Following matrices are needed only for 6-th order cumulants
5543 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5544 & j.eq.i+4 .and. l.eq.i+3)) THEN
5545 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5546 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5547 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5548 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5549 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5550 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5551 & ADtEAderx(1,1,1,1,1,1))
5552 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5553 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5554 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5555 & ADtEA1derx(1,1,1,1,1,1))
5557 C End 6-th order cumulants
5558 call transpose2(EUgder(1,1,k),auxmat(1,1))
5559 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5560 call transpose2(EUg(1,1,k),auxmat(1,1))
5561 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5562 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5566 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5567 & EAEAderx(1,1,lll,kkk,iii,1))
5571 C A2T kernel(i+1)T A1
5572 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5573 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5574 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5575 C Following matrices are needed only for 6-th order cumulants
5576 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5577 & j.eq.i+4 .and. l.eq.i+3)) THEN
5578 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5579 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5580 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5581 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5582 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
5583 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5584 & ADtEAderx(1,1,1,1,1,2))
5585 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5586 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5587 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5588 & ADtEA1derx(1,1,1,1,1,2))
5590 C End 6-th order cumulants
5591 call transpose2(EUgder(1,1,j),auxmat(1,1))
5592 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5593 call transpose2(EUg(1,1,j),auxmat(1,1))
5594 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5595 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5599 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5600 & EAEAderx(1,1,lll,kkk,iii,2))
5605 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5606 C They are needed only when the fifth- or the sixth-order cumulants are
5608 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5609 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5610 call transpose2(AEA(1,1,1),auxmat(1,1))
5611 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5612 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5613 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5614 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5615 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5616 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5617 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5618 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5619 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5620 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5621 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5622 call transpose2(AEA(1,1,2),auxmat(1,1))
5623 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5624 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5625 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5626 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5627 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5628 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5629 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5630 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5631 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5632 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5633 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5634 C Calculate the Cartesian derivatives of the vectors.
5638 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5639 call matvec2(auxmat(1,1),b1(1,iti),
5640 & AEAb1derx(1,lll,kkk,iii,1,1))
5641 call matvec2(auxmat(1,1),Ub2(1,i),
5642 & AEAb2derx(1,lll,kkk,iii,1,1))
5643 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5644 & AEAb1derx(1,lll,kkk,iii,2,1))
5645 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5646 & AEAb2derx(1,lll,kkk,iii,2,1))
5647 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5648 call matvec2(auxmat(1,1),b1(1,itl),
5649 & AEAb1derx(1,lll,kkk,iii,1,2))
5650 call matvec2(auxmat(1,1),Ub2(1,l),
5651 & AEAb2derx(1,lll,kkk,iii,1,2))
5652 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5653 & AEAb1derx(1,lll,kkk,iii,2,2))
5654 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5655 & AEAb2derx(1,lll,kkk,iii,2,2))
5664 C---------------------------------------------------------------------------
5665 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5666 & KK,KKderg,AKA,AKAderg,AKAderx)
5670 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5671 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5672 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5677 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5679 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5682 cd if (lprn) write (2,*) 'In kernel'
5684 cd if (lprn) write (2,*) 'kkk=',kkk
5686 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5687 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5689 cd write (2,*) 'lll=',lll
5690 cd write (2,*) 'iii=1'
5692 cd write (2,'(3(2f10.5),5x)')
5693 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5696 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5697 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5699 cd write (2,*) 'lll=',lll
5700 cd write (2,*) 'iii=2'
5702 cd write (2,'(3(2f10.5),5x)')
5703 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5710 C---------------------------------------------------------------------------
5711 double precision function eello4(i,j,k,l,jj,kk)
5712 implicit real*8 (a-h,o-z)
5713 include 'DIMENSIONS'
5714 include 'DIMENSIONS.ZSCOPT'
5715 include 'COMMON.IOUNITS'
5716 include 'COMMON.CHAIN'
5717 include 'COMMON.DERIV'
5718 include 'COMMON.INTERACT'
5719 include 'COMMON.CONTACTS'
5720 include 'COMMON.TORSION'
5721 include 'COMMON.VAR'
5722 include 'COMMON.GEO'
5723 double precision pizda(2,2),ggg1(3),ggg2(3)
5724 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5728 cd print *,'eello4:',i,j,k,l,jj,kk
5729 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
5730 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
5731 cold eij=facont_hb(jj,i)
5732 cold ekl=facont_hb(kk,k)
5734 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5736 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5737 gcorr_loc(k-1)=gcorr_loc(k-1)
5738 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5740 gcorr_loc(l-1)=gcorr_loc(l-1)
5741 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5743 gcorr_loc(j-1)=gcorr_loc(j-1)
5744 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5749 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5750 & -EAEAderx(2,2,lll,kkk,iii,1)
5751 cd derx(lll,kkk,iii)=0.0d0
5755 cd gcorr_loc(l-1)=0.0d0
5756 cd gcorr_loc(j-1)=0.0d0
5757 cd gcorr_loc(k-1)=0.0d0
5759 cd write (iout,*)'Contacts have occurred for peptide groups',
5760 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
5761 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5762 if (j.lt.nres-1) then
5769 if (l.lt.nres-1) then
5777 cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5778 ggg1(ll)=eel4*g_contij(ll,1)
5779 ggg2(ll)=eel4*g_contij(ll,2)
5780 ghalf=0.5d0*ggg1(ll)
5782 gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5783 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5784 gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5785 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5786 cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5787 ghalf=0.5d0*ggg2(ll)
5789 gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5790 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5791 gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5792 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5797 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5798 gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5803 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5804 gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5810 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5815 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5819 cd write (2,*) iii,gcorr_loc(iii)
5823 cd write (2,*) 'ekont',ekont
5824 cd write (iout,*) 'eello4',ekont*eel4
5827 C---------------------------------------------------------------------------
5828 double precision function eello5(i,j,k,l,jj,kk)
5829 implicit real*8 (a-h,o-z)
5830 include 'DIMENSIONS'
5831 include 'DIMENSIONS.ZSCOPT'
5832 include 'COMMON.IOUNITS'
5833 include 'COMMON.CHAIN'
5834 include 'COMMON.DERIV'
5835 include 'COMMON.INTERACT'
5836 include 'COMMON.CONTACTS'
5837 include 'COMMON.TORSION'
5838 include 'COMMON.VAR'
5839 include 'COMMON.GEO'
5840 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5841 double precision ggg1(3),ggg2(3)
5842 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5847 C /l\ / \ \ / \ / \ / C
5848 C / \ / \ \ / \ / \ / C
5849 C j| o |l1 | o | o| o | | o |o C
5850 C \ |/k\| |/ \| / |/ \| |/ \| C
5851 C \i/ \ / \ / / \ / \ C
5853 C (I) (II) (III) (IV) C
5855 C eello5_1 eello5_2 eello5_3 eello5_4 C
5857 C Antiparallel chains C
5860 C /j\ / \ \ / \ / \ / C
5861 C / \ / \ \ / \ / \ / C
5862 C j1| o |l | o | o| o | | o |o C
5863 C \ |/k\| |/ \| / |/ \| |/ \| C
5864 C \i/ \ / \ / / \ / \ C
5866 C (I) (II) (III) (IV) C
5868 C eello5_1 eello5_2 eello5_3 eello5_4 C
5870 C o denotes a local interaction, vertical lines an electrostatic interaction. C
5872 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5873 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5878 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
5880 itk=itortyp(itype(k))
5881 itl=itortyp(itype(l))
5882 itj=itortyp(itype(j))
5887 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5888 cd & eel5_3_num,eel5_4_num)
5892 derx(lll,kkk,iii)=0.0d0
5896 cd eij=facont_hb(jj,i)
5897 cd ekl=facont_hb(kk,k)
5899 cd write (iout,*)'Contacts have occurred for peptide groups',
5900 cd & i,j,' fcont:',eij,' eij',' and ',k,l
5902 C Contribution from the graph I.
5903 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5904 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5905 call transpose2(EUg(1,1,k),auxmat(1,1))
5906 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5907 vv(1)=pizda(1,1)-pizda(2,2)
5908 vv(2)=pizda(1,2)+pizda(2,1)
5909 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5910 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5912 C Explicit gradient in virtual-dihedral angles.
5913 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5914 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5915 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5916 call transpose2(EUgder(1,1,k),auxmat1(1,1))
5917 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5918 vv(1)=pizda(1,1)-pizda(2,2)
5919 vv(2)=pizda(1,2)+pizda(2,1)
5920 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5921 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5922 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5923 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5924 vv(1)=pizda(1,1)-pizda(2,2)
5925 vv(2)=pizda(1,2)+pizda(2,1)
5927 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5928 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5929 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5931 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5932 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5933 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5935 C Cartesian gradient
5939 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5941 vv(1)=pizda(1,1)-pizda(2,2)
5942 vv(2)=pizda(1,2)+pizda(2,1)
5943 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5944 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5945 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5952 C Contribution from graph II
5953 call transpose2(EE(1,1,itk),auxmat(1,1))
5954 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5955 vv(1)=pizda(1,1)+pizda(2,2)
5956 vv(2)=pizda(2,1)-pizda(1,2)
5957 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5958 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5960 C Explicit gradient in virtual-dihedral angles.
5961 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5962 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5963 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5964 vv(1)=pizda(1,1)+pizda(2,2)
5965 vv(2)=pizda(2,1)-pizda(1,2)
5967 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5968 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5969 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5971 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5972 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5973 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5975 C Cartesian gradient
5979 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5981 vv(1)=pizda(1,1)+pizda(2,2)
5982 vv(2)=pizda(2,1)-pizda(1,2)
5983 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5984 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
5985 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5994 C Parallel orientation
5995 C Contribution from graph III
5996 call transpose2(EUg(1,1,l),auxmat(1,1))
5997 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
5998 vv(1)=pizda(1,1)-pizda(2,2)
5999 vv(2)=pizda(1,2)+pizda(2,1)
6000 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
6001 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6003 C Explicit gradient in virtual-dihedral angles.
6004 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6005 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
6006 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
6007 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6008 vv(1)=pizda(1,1)-pizda(2,2)
6009 vv(2)=pizda(1,2)+pizda(2,1)
6010 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6011 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
6012 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6013 call transpose2(EUgder(1,1,l),auxmat1(1,1))
6014 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6015 vv(1)=pizda(1,1)-pizda(2,2)
6016 vv(2)=pizda(1,2)+pizda(2,1)
6017 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6018 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
6019 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
6020 C Cartesian gradient
6024 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6026 vv(1)=pizda(1,1)-pizda(2,2)
6027 vv(2)=pizda(1,2)+pizda(2,1)
6028 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6029 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
6030 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
6036 C Contribution from graph IV
6038 call transpose2(EE(1,1,itl),auxmat(1,1))
6039 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6040 vv(1)=pizda(1,1)+pizda(2,2)
6041 vv(2)=pizda(2,1)-pizda(1,2)
6042 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
6043 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6045 C Explicit gradient in virtual-dihedral angles.
6046 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6047 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
6048 call matmat2(auxmat(1,1),AEAderg(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 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6052 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
6053 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
6054 C Cartesian gradient
6058 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6060 vv(1)=pizda(1,1)+pizda(2,2)
6061 vv(2)=pizda(2,1)-pizda(1,2)
6062 derx(lll,kkk,iii)=derx(lll,kkk,iii)
6063 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
6064 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
6070 C Antiparallel orientation
6071 C Contribution from graph III
6073 call transpose2(EUg(1,1,j),auxmat(1,1))
6074 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
6075 vv(1)=pizda(1,1)-pizda(2,2)
6076 vv(2)=pizda(1,2)+pizda(2,1)
6077 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
6078 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6080 C Explicit gradient in virtual-dihedral angles.
6081 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6082 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
6083 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
6084 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6085 vv(1)=pizda(1,1)-pizda(2,2)
6086 vv(2)=pizda(1,2)+pizda(2,1)
6087 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6088 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
6089 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6090 call transpose2(EUgder(1,1,j),auxmat1(1,1))
6091 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6092 vv(1)=pizda(1,1)-pizda(2,2)
6093 vv(2)=pizda(1,2)+pizda(2,1)
6094 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6095 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
6096 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6097 C Cartesian gradient
6101 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6103 vv(1)=pizda(1,1)-pizda(2,2)
6104 vv(2)=pizda(1,2)+pizda(2,1)
6105 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6106 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
6107 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6113 C Contribution from graph IV
6115 call transpose2(EE(1,1,itj),auxmat(1,1))
6116 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6117 vv(1)=pizda(1,1)+pizda(2,2)
6118 vv(2)=pizda(2,1)-pizda(1,2)
6119 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6120 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6122 C Explicit gradient in virtual-dihedral angles.
6123 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6124 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6125 call matmat2(auxmat(1,1),AEAderg(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 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6129 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6130 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6131 C Cartesian gradient
6135 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6137 vv(1)=pizda(1,1)+pizda(2,2)
6138 vv(2)=pizda(2,1)-pizda(1,2)
6139 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6140 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6141 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6148 eel5=eello5_1+eello5_2+eello5_3+eello5_4
6149 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6150 cd write (2,*) 'ijkl',i,j,k,l
6151 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6152 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
6154 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6155 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6156 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6157 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6159 if (j.lt.nres-1) then
6166 if (l.lt.nres-1) then
6176 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6178 ggg1(ll)=eel5*g_contij(ll,1)
6179 ggg2(ll)=eel5*g_contij(ll,2)
6180 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6181 ghalf=0.5d0*ggg1(ll)
6183 gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6184 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6185 gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6186 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6187 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6188 ghalf=0.5d0*ggg2(ll)
6190 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6191 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6192 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6193 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6198 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6199 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6204 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6205 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6211 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6216 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6220 cd write (2,*) iii,g_corr5_loc(iii)
6224 cd write (2,*) 'ekont',ekont
6225 cd write (iout,*) 'eello5',ekont*eel5
6228 c--------------------------------------------------------------------------
6229 double precision function eello6(i,j,k,l,jj,kk)
6230 implicit real*8 (a-h,o-z)
6231 include 'DIMENSIONS'
6232 include 'DIMENSIONS.ZSCOPT'
6233 include 'COMMON.IOUNITS'
6234 include 'COMMON.CHAIN'
6235 include 'COMMON.DERIV'
6236 include 'COMMON.INTERACT'
6237 include 'COMMON.CONTACTS'
6238 include 'COMMON.TORSION'
6239 include 'COMMON.VAR'
6240 include 'COMMON.GEO'
6241 include 'COMMON.FFIELD'
6242 double precision ggg1(3),ggg2(3)
6243 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6248 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6256 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6257 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6261 derx(lll,kkk,iii)=0.0d0
6265 cd eij=facont_hb(jj,i)
6266 cd ekl=facont_hb(kk,k)
6272 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6273 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6274 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6275 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6276 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6277 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6279 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6280 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6281 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6282 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6283 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6284 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6288 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6290 C If turn contributions are considered, they will be handled separately.
6291 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6292 cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6293 cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6294 cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6295 cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6296 cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6297 cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6300 if (j.lt.nres-1) then
6307 if (l.lt.nres-1) then
6315 ggg1(ll)=eel6*g_contij(ll,1)
6316 ggg2(ll)=eel6*g_contij(ll,2)
6317 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6318 ghalf=0.5d0*ggg1(ll)
6320 gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6321 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6322 gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6323 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6324 ghalf=0.5d0*ggg2(ll)
6325 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6327 gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6328 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6329 gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6330 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6335 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6336 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6341 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6342 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6348 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6353 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6357 cd write (2,*) iii,g_corr6_loc(iii)
6361 cd write (2,*) 'ekont',ekont
6362 cd write (iout,*) 'eello6',ekont*eel6
6365 c--------------------------------------------------------------------------
6366 double precision function eello6_graph1(i,j,k,l,imat,swap)
6367 implicit real*8 (a-h,o-z)
6368 include 'DIMENSIONS'
6369 include 'DIMENSIONS.ZSCOPT'
6370 include 'COMMON.IOUNITS'
6371 include 'COMMON.CHAIN'
6372 include 'COMMON.DERIV'
6373 include 'COMMON.INTERACT'
6374 include 'COMMON.CONTACTS'
6375 include 'COMMON.TORSION'
6376 include 'COMMON.VAR'
6377 include 'COMMON.GEO'
6378 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6382 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6384 C Parallel Antiparallel C
6390 C \ j|/k\| / \ |/k\|l / C
6395 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6396 itk=itortyp(itype(k))
6397 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6398 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6399 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6400 call transpose2(EUgC(1,1,k),auxmat(1,1))
6401 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6402 vv1(1)=pizda1(1,1)-pizda1(2,2)
6403 vv1(2)=pizda1(1,2)+pizda1(2,1)
6404 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6405 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6406 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6407 s5=scalar2(vv(1),Dtobr2(1,i))
6408 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6409 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6410 if (.not. calc_grad) return
6411 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6412 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6413 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6414 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6415 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6416 & +scalar2(vv(1),Dtobr2der(1,i)))
6417 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6418 vv1(1)=pizda1(1,1)-pizda1(2,2)
6419 vv1(2)=pizda1(1,2)+pizda1(2,1)
6420 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6421 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6423 g_corr6_loc(l-1)=g_corr6_loc(l-1)
6424 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6425 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6426 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6427 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6429 g_corr6_loc(j-1)=g_corr6_loc(j-1)
6430 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6431 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6432 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6433 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6435 call transpose2(EUgCder(1,1,k),auxmat(1,1))
6436 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6437 vv1(1)=pizda1(1,1)-pizda1(2,2)
6438 vv1(2)=pizda1(1,2)+pizda1(2,1)
6439 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6440 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6441 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6442 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6451 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6452 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6453 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6454 call transpose2(EUgC(1,1,k),auxmat(1,1))
6455 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6457 vv1(1)=pizda1(1,1)-pizda1(2,2)
6458 vv1(2)=pizda1(1,2)+pizda1(2,1)
6459 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6460 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6461 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6462 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6463 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6464 s5=scalar2(vv(1),Dtobr2(1,i))
6465 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6471 c----------------------------------------------------------------------------
6472 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6473 implicit real*8 (a-h,o-z)
6474 include 'DIMENSIONS'
6475 include 'DIMENSIONS.ZSCOPT'
6476 include 'COMMON.IOUNITS'
6477 include 'COMMON.CHAIN'
6478 include 'COMMON.DERIV'
6479 include 'COMMON.INTERACT'
6480 include 'COMMON.CONTACTS'
6481 include 'COMMON.TORSION'
6482 include 'COMMON.VAR'
6483 include 'COMMON.GEO'
6485 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6486 & auxvec1(2),auxvec2(2),auxmat1(2,2)
6489 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6491 C Parallel Antiparallel C
6497 C \ j|/k\| \ |/k\|l C
6502 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6503 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6504 C AL 7/4/01 s1 would occur in the sixth-order moment,
6505 C but not in a cluster cumulant
6507 s1=dip(1,jj,i)*dip(1,kk,k)
6509 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6510 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6511 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6512 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6513 call transpose2(EUg(1,1,k),auxmat(1,1))
6514 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6515 vv(1)=pizda(1,1)-pizda(2,2)
6516 vv(2)=pizda(1,2)+pizda(2,1)
6517 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6518 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6520 eello6_graph2=-(s1+s2+s3+s4)
6522 eello6_graph2=-(s2+s3+s4)
6525 if (.not. calc_grad) return
6526 C Derivatives in gamma(i-1)
6529 s1=dipderg(1,jj,i)*dip(1,kk,k)
6531 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6532 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6533 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6534 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6536 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6538 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6540 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6542 C Derivatives in gamma(k-1)
6544 s1=dip(1,jj,i)*dipderg(1,kk,k)
6546 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6547 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6548 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6549 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6550 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6551 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6552 vv(1)=pizda(1,1)-pizda(2,2)
6553 vv(2)=pizda(1,2)+pizda(2,1)
6554 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6556 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6558 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6560 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6561 C Derivatives in gamma(j-1) or gamma(l-1)
6564 s1=dipderg(3,jj,i)*dip(1,kk,k)
6566 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6567 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6568 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6569 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6570 vv(1)=pizda(1,1)-pizda(2,2)
6571 vv(2)=pizda(1,2)+pizda(2,1)
6572 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6575 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6577 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6580 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6581 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6583 C Derivatives in gamma(l-1) or gamma(j-1)
6586 s1=dip(1,jj,i)*dipderg(3,kk,k)
6588 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6589 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6590 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6591 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6592 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6593 vv(1)=pizda(1,1)-pizda(2,2)
6594 vv(2)=pizda(1,2)+pizda(2,1)
6595 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6598 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6600 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6603 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6604 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6606 C Cartesian derivatives.
6608 write (2,*) 'In eello6_graph2'
6610 write (2,*) 'iii=',iii
6612 write (2,*) 'kkk=',kkk
6614 write (2,'(3(2f10.5),5x)')
6615 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6625 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6627 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6630 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6632 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6633 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6635 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6636 call transpose2(EUg(1,1,k),auxmat(1,1))
6637 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6639 vv(1)=pizda(1,1)-pizda(2,2)
6640 vv(2)=pizda(1,2)+pizda(2,1)
6641 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6642 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6644 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6646 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6649 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6651 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6658 c----------------------------------------------------------------------------
6659 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6660 implicit real*8 (a-h,o-z)
6661 include 'DIMENSIONS'
6662 include 'DIMENSIONS.ZSCOPT'
6663 include 'COMMON.IOUNITS'
6664 include 'COMMON.CHAIN'
6665 include 'COMMON.DERIV'
6666 include 'COMMON.INTERACT'
6667 include 'COMMON.CONTACTS'
6668 include 'COMMON.TORSION'
6669 include 'COMMON.VAR'
6670 include 'COMMON.GEO'
6671 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6673 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6675 C Parallel Antiparallel C
6681 C j|/k\| / |/k\|l / C
6686 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6688 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6689 C energy moment and not to the cluster cumulant.
6690 iti=itortyp(itype(i))
6691 if (j.lt.nres-1) then
6692 itj1=itortyp(itype(j+1))
6696 itk=itortyp(itype(k))
6697 itk1=itortyp(itype(k+1))
6698 if (l.lt.nres-1) then
6699 itl1=itortyp(itype(l+1))
6704 s1=dip(4,jj,i)*dip(4,kk,k)
6706 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6707 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6708 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6709 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6710 call transpose2(EE(1,1,itk),auxmat(1,1))
6711 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6712 vv(1)=pizda(1,1)+pizda(2,2)
6713 vv(2)=pizda(2,1)-pizda(1,2)
6714 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6715 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6717 eello6_graph3=-(s1+s2+s3+s4)
6719 eello6_graph3=-(s2+s3+s4)
6722 if (.not. calc_grad) return
6723 C Derivatives in gamma(k-1)
6724 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6725 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6726 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6727 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6728 C Derivatives in gamma(l-1)
6729 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6730 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6731 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6732 vv(1)=pizda(1,1)+pizda(2,2)
6733 vv(2)=pizda(2,1)-pizda(1,2)
6734 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6735 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6736 C Cartesian derivatives.
6742 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6744 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6747 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6749 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6750 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6752 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6753 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6755 vv(1)=pizda(1,1)+pizda(2,2)
6756 vv(2)=pizda(2,1)-pizda(1,2)
6757 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6759 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6761 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6764 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6766 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6768 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6774 c----------------------------------------------------------------------------
6775 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6776 implicit real*8 (a-h,o-z)
6777 include 'DIMENSIONS'
6778 include 'DIMENSIONS.ZSCOPT'
6779 include 'COMMON.IOUNITS'
6780 include 'COMMON.CHAIN'
6781 include 'COMMON.DERIV'
6782 include 'COMMON.INTERACT'
6783 include 'COMMON.CONTACTS'
6784 include 'COMMON.TORSION'
6785 include 'COMMON.VAR'
6786 include 'COMMON.GEO'
6787 include 'COMMON.FFIELD'
6788 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6789 & auxvec1(2),auxmat1(2,2)
6791 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6793 C Parallel Antiparallel C
6799 C \ j|/k\| \ |/k\|l C
6804 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6806 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6807 C energy moment and not to the cluster cumulant.
6808 cd write (2,*) 'eello_graph4: wturn6',wturn6
6809 iti=itortyp(itype(i))
6810 itj=itortyp(itype(j))
6811 if (j.lt.nres-1) then
6812 itj1=itortyp(itype(j+1))
6816 itk=itortyp(itype(k))
6817 if (k.lt.nres-1) then
6818 itk1=itortyp(itype(k+1))
6822 itl=itortyp(itype(l))
6823 if (l.lt.nres-1) then
6824 itl1=itortyp(itype(l+1))
6828 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6829 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6830 cd & ' itl',itl,' itl1',itl1
6833 s1=dip(3,jj,i)*dip(3,kk,k)
6835 s1=dip(2,jj,j)*dip(2,kk,l)
6838 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6839 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6841 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6842 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6844 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6845 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6847 call transpose2(EUg(1,1,k),auxmat(1,1))
6848 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6849 vv(1)=pizda(1,1)-pizda(2,2)
6850 vv(2)=pizda(2,1)+pizda(1,2)
6851 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6852 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6854 eello6_graph4=-(s1+s2+s3+s4)
6856 eello6_graph4=-(s2+s3+s4)
6858 if (.not. calc_grad) return
6859 C Derivatives in gamma(i-1)
6863 s1=dipderg(2,jj,i)*dip(3,kk,k)
6865 s1=dipderg(4,jj,j)*dip(2,kk,l)
6868 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6870 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6871 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6873 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6874 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6876 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6877 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6878 cd write (2,*) 'turn6 derivatives'
6880 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6882 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6886 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6888 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6892 C Derivatives in gamma(k-1)
6895 s1=dip(3,jj,i)*dipderg(2,kk,k)
6897 s1=dip(2,jj,j)*dipderg(4,kk,l)
6900 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6901 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6903 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6904 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6906 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6907 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6909 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6910 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6911 vv(1)=pizda(1,1)-pizda(2,2)
6912 vv(2)=pizda(2,1)+pizda(1,2)
6913 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6914 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6916 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6918 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6922 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6924 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6927 C Derivatives in gamma(j-1) or gamma(l-1)
6928 if (l.eq.j+1 .and. l.gt.1) then
6929 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6930 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6931 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6932 vv(1)=pizda(1,1)-pizda(2,2)
6933 vv(2)=pizda(2,1)+pizda(1,2)
6934 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6935 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6936 else if (j.gt.1) then
6937 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6938 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6939 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6940 vv(1)=pizda(1,1)-pizda(2,2)
6941 vv(2)=pizda(2,1)+pizda(1,2)
6942 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6943 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6944 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6946 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6949 C Cartesian derivatives.
6956 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6958 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6962 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6964 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6968 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6970 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6972 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6973 & b1(1,itj1),auxvec(1))
6974 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6976 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6977 & b1(1,itl1),auxvec(1))
6978 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6980 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6982 vv(1)=pizda(1,1)-pizda(2,2)
6983 vv(2)=pizda(2,1)+pizda(1,2)
6984 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6986 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6988 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6991 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6994 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
6997 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
6999 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
7001 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7005 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
7007 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
7010 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
7012 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
7020 c----------------------------------------------------------------------------
7021 double precision function eello_turn6(i,jj,kk)
7022 implicit real*8 (a-h,o-z)
7023 include 'DIMENSIONS'
7024 include 'DIMENSIONS.ZSCOPT'
7025 include 'COMMON.IOUNITS'
7026 include 'COMMON.CHAIN'
7027 include 'COMMON.DERIV'
7028 include 'COMMON.INTERACT'
7029 include 'COMMON.CONTACTS'
7030 include 'COMMON.TORSION'
7031 include 'COMMON.VAR'
7032 include 'COMMON.GEO'
7033 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
7034 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
7036 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
7037 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
7038 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
7039 C the respective energy moment and not to the cluster cumulant.
7044 iti=itortyp(itype(i))
7045 itk=itortyp(itype(k))
7046 itk1=itortyp(itype(k+1))
7047 itl=itortyp(itype(l))
7048 itj=itortyp(itype(j))
7049 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
7050 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
7051 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
7056 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
7058 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
7062 derx_turn(lll,kkk,iii)=0.0d0
7069 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
7071 cd write (2,*) 'eello6_5',eello6_5
7073 call transpose2(AEA(1,1,1),auxmat(1,1))
7074 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
7075 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
7076 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
7080 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7081 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
7082 s2 = scalar2(b1(1,itk),vtemp1(1))
7084 call transpose2(AEA(1,1,2),atemp(1,1))
7085 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
7086 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
7087 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7091 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
7092 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
7093 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
7095 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
7096 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
7097 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
7098 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
7099 ss13 = scalar2(b1(1,itk),vtemp4(1))
7100 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
7104 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7110 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7112 C Derivatives in gamma(i+2)
7114 call transpose2(AEA(1,1,1),auxmatd(1,1))
7115 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7116 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7117 call transpose2(AEAderg(1,1,2),atempd(1,1))
7118 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7119 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7123 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7124 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7125 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7131 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7132 C Derivatives in gamma(i+3)
7134 call transpose2(AEA(1,1,1),auxmatd(1,1))
7135 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7136 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7137 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7141 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7142 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7143 s2d = scalar2(b1(1,itk),vtemp1d(1))
7145 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7146 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7148 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7150 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7151 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7152 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7162 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7163 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7165 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7166 & -0.5d0*ekont*(s2d+s12d)
7168 C Derivatives in gamma(i+4)
7169 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7170 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7171 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7173 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7174 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7175 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7185 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7187 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7189 C Derivatives in gamma(i+5)
7191 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7192 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7193 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7197 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7198 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7199 s2d = scalar2(b1(1,itk),vtemp1d(1))
7201 call transpose2(AEA(1,1,2),atempd(1,1))
7202 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7203 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7207 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7208 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7210 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7211 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7212 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7222 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7223 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7225 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7226 & -0.5d0*ekont*(s2d+s12d)
7228 C Cartesian derivatives
7233 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7234 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7235 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7239 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7240 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7242 s2d = scalar2(b1(1,itk),vtemp1d(1))
7244 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7245 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7246 s8d = -(atempd(1,1)+atempd(2,2))*
7247 & scalar2(cc(1,1,itl),vtemp2(1))
7251 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7253 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7254 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7261 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7264 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7268 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7269 & - 0.5d0*(s8d+s12d)
7271 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7280 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7282 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7283 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7284 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7285 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7286 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7288 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7289 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7290 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7294 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7295 cd & 16*eel_turn6_num
7297 if (j.lt.nres-1) then
7304 if (l.lt.nres-1) then
7312 ggg1(ll)=eel_turn6*g_contij(ll,1)
7313 ggg2(ll)=eel_turn6*g_contij(ll,2)
7314 ghalf=0.5d0*ggg1(ll)
7316 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7317 & +ekont*derx_turn(ll,2,1)
7318 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7319 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7320 & +ekont*derx_turn(ll,4,1)
7321 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7322 ghalf=0.5d0*ggg2(ll)
7324 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7325 & +ekont*derx_turn(ll,2,2)
7326 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7327 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7328 & +ekont*derx_turn(ll,4,2)
7329 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7334 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7339 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7345 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7350 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7354 cd write (2,*) iii,g_corr6_loc(iii)
7357 eello_turn6=ekont*eel_turn6
7358 cd write (2,*) 'ekont',ekont
7359 cd write (2,*) 'eel_turn6',ekont*eel_turn6
7362 crc-------------------------------------------------
7363 SUBROUTINE MATVEC2(A1,V1,V2)
7364 implicit real*8 (a-h,o-z)
7365 include 'DIMENSIONS'
7366 DIMENSION A1(2,2),V1(2),V2(2)
7370 c 3 VI=VI+A1(I,K)*V1(K)
7374 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7375 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7380 C---------------------------------------
7381 SUBROUTINE MATMAT2(A1,A2,A3)
7382 implicit real*8 (a-h,o-z)
7383 include 'DIMENSIONS'
7384 DIMENSION A1(2,2),A2(2,2),A3(2,2)
7385 c DIMENSION AI3(2,2)
7389 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
7395 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7396 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7397 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7398 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7406 c-------------------------------------------------------------------------
7407 double precision function scalar2(u,v)
7409 double precision u(2),v(2)
7412 scalar2=u(1)*v(1)+u(2)*v(2)
7416 C-----------------------------------------------------------------------------
7418 subroutine transpose2(a,at)
7420 double precision a(2,2),at(2,2)
7427 c--------------------------------------------------------------------------
7428 subroutine transpose(n,a,at)
7431 double precision a(n,n),at(n,n)
7439 C---------------------------------------------------------------------------
7440 subroutine prodmat3(a1,a2,kk,transp,prod)
7443 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7445 crc double precision auxmat(2,2),prod_(2,2)
7448 crc call transpose2(kk(1,1),auxmat(1,1))
7449 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7450 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7452 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7453 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7454 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7455 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7456 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7457 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7458 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7459 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7462 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7463 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7465 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7466 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7467 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7468 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7469 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7470 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7471 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7472 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7475 c call transpose2(a2(1,1),a2t(1,1))
7478 crc print *,((prod_(i,j),i=1,2),j=1,2)
7479 crc print *,((prod(i,j),i=1,2),j=1,2)
7483 C-----------------------------------------------------------------------------
7484 double precision function scalar(u,v)
7486 double precision u(3),v(3)