1 subroutine etotal(energia,fact)
2 implicit real*8 (a-h,o-z)
10 cMS$ATTRIBUTES C :: proc_proc
13 include 'COMMON.IOUNITS'
14 double precision energia(0:max_ene),energia1(0:max_ene+1)
20 include 'COMMON.FFIELD'
21 include 'COMMON.DERIV'
22 include 'COMMON.INTERACT'
23 include 'COMMON.SBRIDGE'
24 include 'COMMON.CHAIN'
25 double precision fact(6)
26 cd write(iout, '(a,i2)')'Calling etotal ipot=',ipot
27 cd print *,'nnt=',nnt,' nct=',nct
29 C Compute the side-chain and electrostatic interaction energy
31 goto (101,102,103,104,105) ipot
32 C Lennard-Jones potential.
33 101 call elj(evdw,evdw_t)
34 cd print '(a)','Exit ELJ'
36 C Lennard-Jones-Kihara potential (shifted).
37 102 call eljk(evdw,evdw_t)
39 C Berne-Pechukas potential (dilated LJ, angular dependence).
40 103 call ebp(evdw,evdw_t)
42 C Gay-Berne potential (shifted LJ, angular dependence).
43 104 call egb(evdw,evdw_t)
45 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
46 105 call egbv(evdw,evdw_t)
48 C Calculate electrostatic (H-bonding) energy of the main chain.
50 106 call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
52 C Calculate excluded-volume interaction energy between peptide groups
55 call escp(evdw2,evdw2_14)
57 c Calculate the bond-stretching energy
60 c write (iout,*) "estr",estr
62 C Calculate the disulfide-bridge and other energy and the contributions
63 C from other distance constraints.
64 cd print *,'Calling EHPB'
66 cd print *,'EHPB exitted succesfully.'
68 C Calculate the virtual-bond-angle energy.
71 cd print *,'Bend energy finished.'
73 C Calculate the SC local energy.
76 cd print *,'SCLOC energy finished.'
78 C Calculate the virtual-bond torsional energy.
80 cd print *,'nterm=',nterm
81 call etor(etors,edihcnstr,fact(1))
83 C 6/23/01 Calculate double-torsional energy
85 call etor_d(etors_d,fact(2))
87 C 21/5/07 Calculate local sicdechain correlation energy
89 call eback_sc_corr(esccor)
91 C 12/1/95 Multi-body terms
95 if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
96 & .or. wturn6.gt.0.0d0) then
97 c print *,"calling multibody_eello"
98 call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
99 c write (*,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
100 c print *,ecorr,ecorr5,ecorr6,eturn6
102 if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
103 call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
105 c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
107 etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
109 & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
110 & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
111 & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
112 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
113 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
114 & +wbond*estr+wsccor*fact(1)*esccor
116 etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
117 & +welec*fact(1)*(ees+evdw1)
118 & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
119 & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
120 & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
121 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
122 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
123 & +wbond*estr+wsccor*fact(1)*esccor
127 c call enerprint(energia(0),frac)
129 energia(2)=evdw2-evdw2_14
146 energia(8)=eello_turn3
147 energia(9)=eello_turn4
156 energia(20)=edihcnstr
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 'sizesclu.dat'
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 'sizesclu.dat'
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.SBRIDGE'
356 include 'COMMON.NAMES'
357 include 'COMMON.IOUNITS'
358 include 'COMMON.CONTACTS'
362 cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
367 if (itypi.eq.21) cycle
368 itypi1=iabs(itype(i+1))
375 C Calculate SC interaction energy.
378 cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
379 cd & 'iend=',iend(i,iint)
380 do j=istart(i,iint),iend(i,iint)
382 if (itypj.eq.21) cycle
386 C Change 12/1/95 to calculate four-body interactions
387 rij=xj*xj+yj*yj+zj*zj
389 c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
390 eps0ij=eps(itypi,itypj)
392 e1=fac*fac*aa(itypi,itypj)
393 e2=fac*bb(itypi,itypj)
395 ij=icant(itypi,itypj)
396 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
397 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
398 cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
399 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
400 cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
401 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
402 if (bb(itypi,itypj).gt.0.0d0) then
409 C Calculate the components of the gradient in DC and X
411 fac=-rrij*(e1+evdwij)
416 gvdwx(k,i)=gvdwx(k,i)-gg(k)
417 gvdwx(k,j)=gvdwx(k,j)+gg(k)
421 gvdwc(l,k)=gvdwc(l,k)+gg(l)
426 C 12/1/95, revised on 5/20/97
428 C Calculate the contact function. The ith column of the array JCONT will
429 C contain the numbers of atoms that make contacts with the atom I (of numbers
430 C greater than I). The arrays FACONT and GACONT will contain the values of
431 C the contact function and its derivative.
433 C Uncomment next line, if the correlation interactions include EVDW explicitly.
434 c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
435 C Uncomment next line, if the correlation interactions are contact function only
436 if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
438 sigij=sigma(itypi,itypj)
439 r0ij=rs0(itypi,itypj)
441 C Check whether the SC's are not too far to make a contact.
444 call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
445 C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
447 if (fcont.gt.0.0D0) then
448 C If the SC-SC distance if close to sigma, apply spline.
449 cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
450 cAdam & fcont1,fprimcont1)
451 cAdam fcont1=1.0d0-fcont1
452 cAdam if (fcont1.gt.0.0d0) then
453 cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
454 cAdam fcont=fcont*fcont1
456 C Uncomment following 4 lines to have the geometric average of the epsilon0's
457 cga eps0ij=1.0d0/dsqrt(eps0ij)
459 cga gg(k)=gg(k)*eps0ij
461 cga eps0ij=-evdwij*eps0ij
462 C Uncomment for AL's type of SC correlation interactions.
464 num_conti=num_conti+1
466 facont(num_conti,i)=fcont*eps0ij
467 fprimcont=eps0ij*fprimcont/rij
469 cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
470 cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
471 cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
472 C Uncomment following 3 lines for Skolnick's type of SC correlation.
473 gacont(1,num_conti,i)=-fprimcont*xj
474 gacont(2,num_conti,i)=-fprimcont*yj
475 gacont(3,num_conti,i)=-fprimcont*zj
476 cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
477 cd write (iout,'(2i3,3f10.5)')
478 cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
484 num_cont(i)=num_conti
489 gvdwc(j,i)=expon*gvdwc(j,i)
490 gvdwx(j,i)=expon*gvdwx(j,i)
494 C******************************************************************************
498 C To save time, the factor of EXPON has been extracted from ALL components
499 C of GVDWC and GRADX. Remember to multiply them by this factor before further
502 C******************************************************************************
505 C-----------------------------------------------------------------------------
506 subroutine eljk(evdw,evdw_t)
508 C This subroutine calculates the interaction energy of nonbonded side chains
509 C assuming the LJK potential of interaction.
511 implicit real*8 (a-h,o-z)
513 include 'sizesclu.dat'
514 include "DIMENSIONS.COMPAR"
517 include 'COMMON.LOCAL'
518 include 'COMMON.CHAIN'
519 include 'COMMON.DERIV'
520 include 'COMMON.INTERACT'
521 include 'COMMON.IOUNITS'
522 include 'COMMON.NAMES'
527 c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
532 if (itypi.eq.21) cycle
533 itypi1=iabs(itype(i+1))
538 C Calculate SC interaction energy.
541 do j=istart(i,iint),iend(i,iint)
543 if (itypj.eq.21) cycle
547 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
549 e_augm=augm(itypi,itypj)*fac_augm
552 r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
553 fac=r_shift_inv**expon
554 e1=fac*fac*aa(itypi,itypj)
555 e2=fac*bb(itypi,itypj)
557 ij=icant(itypi,itypj)
558 cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
559 cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
560 cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
561 cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
562 cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
563 cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
564 cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
565 if (bb(itypi,itypj).gt.0.0d0) then
572 C Calculate the components of the gradient in DC and X
574 fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
579 gvdwx(k,i)=gvdwx(k,i)-gg(k)
580 gvdwx(k,j)=gvdwx(k,j)+gg(k)
584 gvdwc(l,k)=gvdwc(l,k)+gg(l)
594 gvdwc(j,i)=expon*gvdwc(j,i)
595 gvdwx(j,i)=expon*gvdwx(j,i)
601 C-----------------------------------------------------------------------------
602 subroutine ebp(evdw,evdw_t)
604 C This subroutine calculates the interaction energy of nonbonded side chains
605 C assuming the Berne-Pechukas potential of interaction.
607 implicit real*8 (a-h,o-z)
609 include 'sizesclu.dat'
610 include "DIMENSIONS.COMPAR"
613 include 'COMMON.LOCAL'
614 include 'COMMON.CHAIN'
615 include 'COMMON.DERIV'
616 include 'COMMON.NAMES'
617 include 'COMMON.INTERACT'
618 include 'COMMON.IOUNITS'
619 include 'COMMON.CALC'
621 c double precision rrsave(maxdim)
627 c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
628 c if (icall.eq.0) then
636 if (itypi.eq.21) cycle
637 itypi1=iabs(itype(i+1))
641 dxi=dc_norm(1,nres+i)
642 dyi=dc_norm(2,nres+i)
643 dzi=dc_norm(3,nres+i)
644 dsci_inv=vbld_inv(i+nres)
646 C Calculate SC interaction energy.
649 do j=istart(i,iint),iend(i,iint)
652 if (itypj.eq.21) cycle
653 dscj_inv=vbld_inv(j+nres)
654 chi1=chi(itypi,itypj)
655 chi2=chi(itypj,itypi)
662 alf12=0.5D0*(alf1+alf2)
663 C For diagnostics only!!!
676 dxj=dc_norm(1,nres+j)
677 dyj=dc_norm(2,nres+j)
678 dzj=dc_norm(3,nres+j)
679 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
680 cd if (icall.eq.0) then
686 C Calculate the angle-dependent terms of energy & contributions to derivatives.
688 C Calculate whole angle-dependent part of epsilon and contributions
690 fac=(rrij*sigsq)**expon2
691 e1=fac*fac*aa(itypi,itypj)
692 e2=fac*bb(itypi,itypj)
693 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
694 eps2der=evdwij*eps3rt
695 eps3der=evdwij*eps2rt
696 evdwij=evdwij*eps2rt*eps3rt
697 ij=icant(itypi,itypj)
698 aux=eps1*eps2rt**2*eps3rt**2
699 if (bb(itypi,itypj).gt.0.0d0) then
706 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
707 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
708 cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
709 cd & restyp(itypi),i,restyp(itypj),j,
710 cd & epsi,sigm,chi1,chi2,chip1,chip2,
711 cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
712 cd & om1,om2,om12,1.0D0/dsqrt(rrij),
715 C Calculate gradient components.
716 e1=e1*eps1*eps2rt**2*eps3rt**2
717 fac=-expon*(e1+evdwij)
720 C Calculate radial part of the gradient
724 C Calculate the angular part of the gradient and sum add the contributions
725 C to the appropriate components of the Cartesian gradient.
734 C-----------------------------------------------------------------------------
735 subroutine egb(evdw,evdw_t)
737 C This subroutine calculates the interaction energy of nonbonded side chains
738 C assuming the Gay-Berne potential of interaction.
740 implicit real*8 (a-h,o-z)
742 include 'sizesclu.dat'
743 include "DIMENSIONS.COMPAR"
746 include 'COMMON.LOCAL'
747 include 'COMMON.CHAIN'
748 include 'COMMON.DERIV'
749 include 'COMMON.NAMES'
750 include 'COMMON.INTERACT'
751 include 'COMMON.IOUNITS'
752 include 'COMMON.CALC'
757 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
761 c if (icall.gt.0) lprn=.true.
765 if (itypi.eq.21) cycle
766 itypi1=iabs(itype(i+1))
770 dxi=dc_norm(1,nres+i)
771 dyi=dc_norm(2,nres+i)
772 dzi=dc_norm(3,nres+i)
773 dsci_inv=vbld_inv(i+nres)
775 C Calculate SC interaction energy.
778 do j=istart(i,iint),iend(i,iint)
781 if (itypj.eq.21) cycle
782 dscj_inv=vbld_inv(j+nres)
783 sig0ij=sigma(itypi,itypj)
784 chi1=chi(itypi,itypj)
785 chi2=chi(itypj,itypi)
792 alf12=0.5D0*(alf1+alf2)
793 C For diagnostics only!!!
806 dxj=dc_norm(1,nres+j)
807 dyj=dc_norm(2,nres+j)
808 dzj=dc_norm(3,nres+j)
809 c write (iout,*) i,j,xj,yj,zj
810 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
812 C Calculate angle-dependent terms of energy and contributions to their
816 sig=sig0ij*dsqrt(sigsq)
817 rij_shift=1.0D0/rij-sig+sig0ij
818 C I hate to put IF's in the loops, but here don't have another choice!!!!
819 if (rij_shift.le.0.0D0) then
824 c---------------------------------------------------------------
825 rij_shift=1.0D0/rij_shift
827 e1=fac*fac*aa(itypi,itypj)
828 e2=fac*bb(itypi,itypj)
829 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
830 eps2der=evdwij*eps3rt
831 eps3der=evdwij*eps2rt
832 evdwij=evdwij*eps2rt*eps3rt
833 if (bb(itypi,itypj).gt.0) then
838 ij=icant(itypi,itypj)
839 aux=eps1*eps2rt**2*eps3rt**2
840 c write (iout,*) "i",i," j",j," itypi",itypi," itypj",itypj,
841 c & " ij",ij," eneps",aux*e1/dabs(eps(itypi,itypj)),
842 c & aux*e2/eps(itypi,itypj)
844 sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
845 epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
846 c write (iout,'(2(a3,i3,2x),17(0pf7.3))')
847 c & restyp(itypi),i,restyp(itypj),j,
848 c & epsi,sigm,chi1,chi2,chip1,chip2,
849 c & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
850 c & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
852 c write (iout,*) "pratial sum", evdw,evdw_t
855 C Calculate gradient components.
856 e1=e1*eps1*eps2rt**2*eps3rt**2
857 fac=-expon*(e1+evdwij)*rij_shift
860 C Calculate the radial part of the gradient
864 C Calculate angular part of the gradient.
872 C-----------------------------------------------------------------------------
873 subroutine egbv(evdw,evdw_t)
875 C This subroutine calculates the interaction energy of nonbonded side chains
876 C assuming the Gay-Berne-Vorobjev potential of interaction.
878 implicit real*8 (a-h,o-z)
880 include 'sizesclu.dat'
881 include "DIMENSIONS.COMPAR"
884 include 'COMMON.LOCAL'
885 include 'COMMON.CHAIN'
886 include 'COMMON.DERIV'
887 include 'COMMON.NAMES'
888 include 'COMMON.INTERACT'
889 include 'COMMON.IOUNITS'
890 include 'COMMON.CALC'
897 c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
900 c if (icall.gt.0) lprn=.true.
904 if (itypi.eq.21) cycle
905 itypi1=iabs(itype(i+1))
909 dxi=dc_norm(1,nres+i)
910 dyi=dc_norm(2,nres+i)
911 dzi=dc_norm(3,nres+i)
912 dsci_inv=vbld_inv(i+nres)
914 C Calculate SC interaction energy.
917 do j=istart(i,iint),iend(i,iint)
920 if (itypj.eq.21) cycle
921 dscj_inv=vbld_inv(j+nres)
922 sig0ij=sigma(itypi,itypj)
924 chi1=chi(itypi,itypj)
925 chi2=chi(itypj,itypi)
932 alf12=0.5D0*(alf1+alf2)
933 C For diagnostics only!!!
946 dxj=dc_norm(1,nres+j)
947 dyj=dc_norm(2,nres+j)
948 dzj=dc_norm(3,nres+j)
949 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
951 C Calculate angle-dependent terms of energy and contributions to their
955 sig=sig0ij*dsqrt(sigsq)
956 rij_shift=1.0D0/rij-sig+r0ij
957 C I hate to put IF's in the loops, but here don't have another choice!!!!
958 if (rij_shift.le.0.0D0) then
963 c---------------------------------------------------------------
964 rij_shift=1.0D0/rij_shift
966 e1=fac*fac*aa(itypi,itypj)
967 e2=fac*bb(itypi,itypj)
968 evdwij=eps1*eps2rt*eps3rt*(e1+e2)
969 eps2der=evdwij*eps3rt
970 eps3der=evdwij*eps2rt
972 e_augm=augm(itypi,itypj)*fac_augm
973 evdwij=evdwij*eps2rt*eps3rt
974 if (bb(itypi,itypj).gt.0.0d0) then
975 evdw=evdw+evdwij+e_augm
977 evdw_t=evdw_t+evdwij+e_augm
979 ij=icant(itypi,itypj)
980 aux=eps1*eps2rt**2*eps3rt**2
982 c sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
983 c epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
984 c write (iout,'(2(a3,i3,2x),17(0pf7.3))')
985 c & restyp(itypi),i,restyp(itypj),j,
986 c & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
987 c & chi1,chi2,chip1,chip2,
988 c & eps1,eps2rt**2,eps3rt**2,
989 c & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
993 C Calculate gradient components.
994 e1=e1*eps1*eps2rt**2*eps3rt**2
995 fac=-expon*(e1+evdwij)*rij_shift
997 fac=rij*fac-2*expon*rrij*e_augm
998 C Calculate the radial part of the gradient
1002 C Calculate angular part of the gradient.
1010 C-----------------------------------------------------------------------------
1011 subroutine sc_angular
1012 C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1013 C om12. Called by ebp, egb, and egbv.
1015 include 'COMMON.CALC'
1019 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1020 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1021 om12=dxi*dxj+dyi*dyj+dzi*dzj
1023 C Calculate eps1(om12) and its derivative in om12
1024 faceps1=1.0D0-om12*chiom12
1025 faceps1_inv=1.0D0/faceps1
1026 eps1=dsqrt(faceps1_inv)
1027 C Following variable is eps1*deps1/dom12
1028 eps1_om12=faceps1_inv*chiom12
1029 C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1034 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1035 sigsq=1.0D0-facsig*faceps1_inv
1036 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1037 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1038 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1039 C Calculate eps2 and its derivatives in om1, om2, and om12.
1042 chipom12=chip12*om12
1043 facp=1.0D0-om12*chipom12
1045 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1046 C Following variable is the square root of eps2
1047 eps2rt=1.0D0-facp1*facp_inv
1048 C Following three variables are the derivatives of the square root of eps
1049 C in om1, om2, and om12.
1050 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1051 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1052 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1053 C Evaluate the "asymmetric" factor in the VDW constant, eps3
1054 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1055 C Calculate whole angle-dependent part of epsilon and contributions
1056 C to its derivatives
1059 C----------------------------------------------------------------------------
1061 implicit real*8 (a-h,o-z)
1062 include 'DIMENSIONS'
1063 include 'sizesclu.dat'
1064 include 'COMMON.CHAIN'
1065 include 'COMMON.DERIV'
1066 include 'COMMON.CALC'
1067 double precision dcosom1(3),dcosom2(3)
1068 eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
1069 eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
1070 eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
1071 & -2.0D0*alf12*eps3der+sigder*sigsq_om12
1073 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
1074 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
1077 gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
1080 gvdwx(k,i)=gvdwx(k,i)-gg(k)
1081 & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
1082 & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
1083 gvdwx(k,j)=gvdwx(k,j)+gg(k)
1084 & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
1085 & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
1088 C Calculate the components of the gradient in DC and X
1092 gvdwc(l,k)=gvdwc(l,k)+gg(l)
1097 c------------------------------------------------------------------------------
1098 subroutine vec_and_deriv
1099 implicit real*8 (a-h,o-z)
1100 include 'DIMENSIONS'
1101 include 'sizesclu.dat'
1102 include 'COMMON.IOUNITS'
1103 include 'COMMON.GEO'
1104 include 'COMMON.VAR'
1105 include 'COMMON.LOCAL'
1106 include 'COMMON.CHAIN'
1107 include 'COMMON.VECTORS'
1108 include 'COMMON.DERIV'
1109 include 'COMMON.INTERACT'
1110 dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
1111 C Compute the local reference systems. For reference system (i), the
1112 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1113 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1115 c if (i.eq.nres-1 .or. itel(i+1).eq.0) then
1116 if (i.eq.nres-1) then
1117 C Case of the last full residue
1118 C Compute the Z-axis
1119 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1120 costh=dcos(pi-theta(nres))
1121 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1126 C Compute the derivatives of uz
1128 uzder(2,1,1)=-dc_norm(3,i-1)
1129 uzder(3,1,1)= dc_norm(2,i-1)
1130 uzder(1,2,1)= dc_norm(3,i-1)
1132 uzder(3,2,1)=-dc_norm(1,i-1)
1133 uzder(1,3,1)=-dc_norm(2,i-1)
1134 uzder(2,3,1)= dc_norm(1,i-1)
1137 uzder(2,1,2)= dc_norm(3,i)
1138 uzder(3,1,2)=-dc_norm(2,i)
1139 uzder(1,2,2)=-dc_norm(3,i)
1141 uzder(3,2,2)= dc_norm(1,i)
1142 uzder(1,3,2)= dc_norm(2,i)
1143 uzder(2,3,2)=-dc_norm(1,i)
1146 C Compute the Y-axis
1149 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1152 C Compute the derivatives of uy
1155 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1156 & -dc_norm(k,i)*dc_norm(j,i-1)
1157 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1159 uyder(j,j,1)=uyder(j,j,1)-costh
1160 uyder(j,j,2)=1.0d0+uyder(j,j,2)
1165 uygrad(l,k,j,i)=uyder(l,k,j)
1166 uzgrad(l,k,j,i)=uzder(l,k,j)
1170 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1171 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1172 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1173 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1177 C Compute the Z-axis
1178 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1179 costh=dcos(pi-theta(i+2))
1180 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1185 C Compute the derivatives of uz
1187 uzder(2,1,1)=-dc_norm(3,i+1)
1188 uzder(3,1,1)= dc_norm(2,i+1)
1189 uzder(1,2,1)= dc_norm(3,i+1)
1191 uzder(3,2,1)=-dc_norm(1,i+1)
1192 uzder(1,3,1)=-dc_norm(2,i+1)
1193 uzder(2,3,1)= dc_norm(1,i+1)
1196 uzder(2,1,2)= dc_norm(3,i)
1197 uzder(3,1,2)=-dc_norm(2,i)
1198 uzder(1,2,2)=-dc_norm(3,i)
1200 uzder(3,2,2)= dc_norm(1,i)
1201 uzder(1,3,2)= dc_norm(2,i)
1202 uzder(2,3,2)=-dc_norm(1,i)
1205 C Compute the Y-axis
1208 uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1211 C Compute the derivatives of uy
1214 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1215 & -dc_norm(k,i)*dc_norm(j,i+1)
1216 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1218 uyder(j,j,1)=uyder(j,j,1)-costh
1219 uyder(j,j,2)=1.0d0+uyder(j,j,2)
1224 uygrad(l,k,j,i)=uyder(l,k,j)
1225 uzgrad(l,k,j,i)=uzder(l,k,j)
1229 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1230 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1231 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1232 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1238 vbld_inv_temp(1)=vbld_inv(i+1)
1239 if (i.lt.nres-1) then
1240 vbld_inv_temp(2)=vbld_inv(i+2)
1242 vbld_inv_temp(2)=vbld_inv(i)
1247 uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
1248 uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
1256 C-----------------------------------------------------------------------------
1257 subroutine vec_and_deriv_test
1258 implicit real*8 (a-h,o-z)
1259 include 'DIMENSIONS'
1260 include 'sizesclu.dat'
1261 include 'COMMON.IOUNITS'
1262 include 'COMMON.GEO'
1263 include 'COMMON.VAR'
1264 include 'COMMON.LOCAL'
1265 include 'COMMON.CHAIN'
1266 include 'COMMON.VECTORS'
1267 dimension uyder(3,3,2),uzder(3,3,2)
1268 C Compute the local reference systems. For reference system (i), the
1269 C X-axis points from CA(i) to CA(i+1), the Y axis is in the
1270 C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
1272 if (i.eq.nres-1) then
1273 C Case of the last full residue
1274 C Compute the Z-axis
1275 call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
1276 costh=dcos(pi-theta(nres))
1277 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1278 c write (iout,*) 'fac',fac,
1279 c & 1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1280 fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1284 C Compute the derivatives of uz
1286 uzder(2,1,1)=-dc_norm(3,i-1)
1287 uzder(3,1,1)= dc_norm(2,i-1)
1288 uzder(1,2,1)= dc_norm(3,i-1)
1290 uzder(3,2,1)=-dc_norm(1,i-1)
1291 uzder(1,3,1)=-dc_norm(2,i-1)
1292 uzder(2,3,1)= dc_norm(1,i-1)
1295 uzder(2,1,2)= dc_norm(3,i)
1296 uzder(3,1,2)=-dc_norm(2,i)
1297 uzder(1,2,2)=-dc_norm(3,i)
1299 uzder(3,2,2)= dc_norm(1,i)
1300 uzder(1,3,2)= dc_norm(2,i)
1301 uzder(2,3,2)=-dc_norm(1,i)
1303 C Compute the Y-axis
1305 uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
1308 facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1309 & (scalar(dc_norm(1,i-1),dc_norm(1,i-1))**2-
1310 & scalar(dc_norm(1,i),dc_norm(1,i-1))**2))
1312 c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1315 & dc_norm(k,i-1)*scalar(dc_norm(1,i),dc_norm(1,i))
1316 & -scalar(dc_norm(1,i),dc_norm(1,i-1))*dc_norm(k,i)
1319 c write (iout,*) 'facy',facy,
1320 c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1321 facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1323 uy(k,i)=facy*uy(k,i)
1325 C Compute the derivatives of uy
1328 uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
1329 & -dc_norm(k,i)*dc_norm(j,i-1)
1330 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1332 c uyder(j,j,1)=uyder(j,j,1)-costh
1333 c uyder(j,j,2)=1.0d0+uyder(j,j,2)
1334 uyder(j,j,1)=uyder(j,j,1)
1335 & -scalar(dc_norm(1,i),dc_norm(1,i-1))
1336 uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1342 uygrad(l,k,j,i)=uyder(l,k,j)
1343 uzgrad(l,k,j,i)=uzder(l,k,j)
1347 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1348 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1349 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1350 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1353 C Compute the Z-axis
1354 call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
1355 costh=dcos(pi-theta(i+2))
1356 fac=1.0d0/dsqrt(1.0d0-costh*costh)
1357 fac=1.0d0/dsqrt(scalar(uz(1,i),uz(1,i)))
1361 C Compute the derivatives of uz
1363 uzder(2,1,1)=-dc_norm(3,i+1)
1364 uzder(3,1,1)= dc_norm(2,i+1)
1365 uzder(1,2,1)= dc_norm(3,i+1)
1367 uzder(3,2,1)=-dc_norm(1,i+1)
1368 uzder(1,3,1)=-dc_norm(2,i+1)
1369 uzder(2,3,1)= dc_norm(1,i+1)
1372 uzder(2,1,2)= dc_norm(3,i)
1373 uzder(3,1,2)=-dc_norm(2,i)
1374 uzder(1,2,2)=-dc_norm(3,i)
1376 uzder(3,2,2)= dc_norm(1,i)
1377 uzder(1,3,2)= dc_norm(2,i)
1378 uzder(2,3,2)=-dc_norm(1,i)
1380 C Compute the Y-axis
1382 facy=1.0d0/dsqrt(scalar(dc_norm(1,i),dc_norm(1,i))*
1383 & (scalar(dc_norm(1,i+1),dc_norm(1,i+1))**2-
1384 & scalar(dc_norm(1,i),dc_norm(1,i+1))**2))
1386 c uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
1389 & dc_norm(k,i+1)*scalar(dc_norm(1,i),dc_norm(1,i))
1390 & -scalar(dc_norm(1,i),dc_norm(1,i+1))*dc_norm(k,i)
1393 c write (iout,*) 'facy',facy,
1394 c & 1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1395 facy=1.0d0/dsqrt(scalar(uy(1,i),uy(1,i)))
1397 uy(k,i)=facy*uy(k,i)
1399 C Compute the derivatives of uy
1402 uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
1403 & -dc_norm(k,i)*dc_norm(j,i+1)
1404 uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
1406 c uyder(j,j,1)=uyder(j,j,1)-costh
1407 c uyder(j,j,2)=1.0d0+uyder(j,j,2)
1408 uyder(j,j,1)=uyder(j,j,1)
1409 & -scalar(dc_norm(1,i),dc_norm(1,i+1))
1410 uyder(j,j,2)=scalar(dc_norm(1,i),dc_norm(1,i))
1416 uygrad(l,k,j,i)=uyder(l,k,j)
1417 uzgrad(l,k,j,i)=uzder(l,k,j)
1421 call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
1422 call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
1423 call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
1424 call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
1431 uygrad(l,k,j,i)=vblinv*uygrad(l,k,j,i)
1432 uzgrad(l,k,j,i)=vblinv*uzgrad(l,k,j,i)
1439 C-----------------------------------------------------------------------------
1440 subroutine check_vecgrad
1441 implicit real*8 (a-h,o-z)
1442 include 'DIMENSIONS'
1443 include 'sizesclu.dat'
1444 include 'COMMON.IOUNITS'
1445 include 'COMMON.GEO'
1446 include 'COMMON.VAR'
1447 include 'COMMON.LOCAL'
1448 include 'COMMON.CHAIN'
1449 include 'COMMON.VECTORS'
1450 dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
1451 dimension uyt(3,maxres),uzt(3,maxres)
1452 dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
1453 double precision delta /1.0d-7/
1456 crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
1457 crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
1458 crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
1459 cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
1460 cd & (dc_norm(if90,i),if90=1,3)
1461 cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
1462 cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
1463 cd write(iout,'(a)')
1469 uygradt(l,k,j,i)=uygrad(l,k,j,i)
1470 uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
1483 cd write (iout,*) 'i=',i
1485 erij(k)=dc_norm(k,i)
1489 dc_norm(k,i)=erij(k)
1491 dc_norm(j,i)=dc_norm(j,i)+delta
1492 c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
1494 c dc_norm(k,i)=dc_norm(k,i)/fac
1496 c write (iout,*) (dc_norm(k,i),k=1,3)
1497 c write (iout,*) (erij(k),k=1,3)
1500 uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
1501 uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
1502 uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
1503 uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
1505 c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1506 c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
1507 c & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
1510 dc_norm(k,i)=erij(k)
1513 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1514 cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
1515 cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
1516 cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
1517 cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
1518 cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
1519 cd write (iout,'(a)')
1524 C--------------------------------------------------------------------------
1525 subroutine set_matrices
1526 implicit real*8 (a-h,o-z)
1527 include 'DIMENSIONS'
1528 include 'sizesclu.dat'
1529 include 'COMMON.IOUNITS'
1530 include 'COMMON.GEO'
1531 include 'COMMON.VAR'
1532 include 'COMMON.LOCAL'
1533 include 'COMMON.CHAIN'
1534 include 'COMMON.DERIV'
1535 include 'COMMON.INTERACT'
1536 include 'COMMON.CONTACTS'
1537 include 'COMMON.TORSION'
1538 include 'COMMON.VECTORS'
1539 include 'COMMON.FFIELD'
1540 double precision auxvec(2),auxmat(2,2)
1542 C Compute the virtual-bond-torsional-angle dependent quantities needed
1543 C to calculate the el-loc multibody terms of various order.
1546 if (i .lt. nres+1) then
1583 if (i .gt. 3 .and. i .lt. nres+1) then
1584 obrot_der(1,i-2)=-sin1
1585 obrot_der(2,i-2)= cos1
1586 Ugder(1,1,i-2)= sin1
1587 Ugder(1,2,i-2)=-cos1
1588 Ugder(2,1,i-2)=-cos1
1589 Ugder(2,2,i-2)=-sin1
1592 obrot2_der(1,i-2)=-dwasin2
1593 obrot2_der(2,i-2)= dwacos2
1594 Ug2der(1,1,i-2)= dwasin2
1595 Ug2der(1,2,i-2)=-dwacos2
1596 Ug2der(2,1,i-2)=-dwacos2
1597 Ug2der(2,2,i-2)=-dwasin2
1599 obrot_der(1,i-2)=0.0d0
1600 obrot_der(2,i-2)=0.0d0
1601 Ugder(1,1,i-2)=0.0d0
1602 Ugder(1,2,i-2)=0.0d0
1603 Ugder(2,1,i-2)=0.0d0
1604 Ugder(2,2,i-2)=0.0d0
1605 obrot2_der(1,i-2)=0.0d0
1606 obrot2_der(2,i-2)=0.0d0
1607 Ug2der(1,1,i-2)=0.0d0
1608 Ug2der(1,2,i-2)=0.0d0
1609 Ug2der(2,1,i-2)=0.0d0
1610 Ug2der(2,2,i-2)=0.0d0
1612 if (i.gt. nnt+2 .and. i.lt.nct+2) then
1613 if (itype(i-2).le.ntyp) then
1614 iti = itortyp(itype(i-2))
1621 if (i.gt. nnt+1 .and. i.lt.nct+1) then
1622 if (itype(i-1).le.ntyp) then
1623 iti1 = itortyp(itype(i-1))
1630 cd write (iout,*) '*******i',i,' iti1',iti
1631 cd write (iout,*) 'b1',b1(:,iti)
1632 cd write (iout,*) 'b2',b2(:,iti)
1633 cd write (iout,*) 'Ug',Ug(:,:,i-2)
1634 c print *,"itilde1 i iti iti1",i,iti,iti1
1635 if (i .gt. iatel_s+2) then
1636 call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
1637 call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
1638 call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
1639 call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
1640 call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
1641 call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
1642 call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
1652 DtUg2(l,k,i-2)=0.0d0
1656 c print *,"itilde2 i iti iti1",i,iti,iti1
1657 call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
1658 call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
1659 call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
1660 call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
1661 call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
1662 call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
1663 call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
1664 c print *,"itilde3 i iti iti1",i,iti,iti1
1666 muder(k,i-2)=Ub2der(k,i-2)
1668 if (i.gt. nnt+1 .and. i.lt.nct+1) then
1669 if (itype(i-1).le.ntyp) then
1670 iti1 = itortyp(itype(i-1))
1678 mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
1680 C Vectors and matrices dependent on a single virtual-bond dihedral.
1681 call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
1682 call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
1683 call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
1684 call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
1685 call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
1686 call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
1687 call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
1688 call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
1689 call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
1690 cd write (iout,*) 'i',i,' mu ',(mu(k,i-2),k=1,2),
1691 cd & ' mu1',(b1(k,i-2),k=1,2),' mu2',(Ub2(k,i-2),k=1,2)
1693 C Matrices dependent on two consecutive virtual-bond dihedrals.
1694 C The order of matrices is from left to right.
1696 call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
1697 call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
1698 call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
1699 call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
1700 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
1701 call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
1702 call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
1703 call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
1706 cd iti = itortyp(itype(i))
1709 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
1710 cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
1715 C--------------------------------------------------------------------------
1716 subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
1718 C This subroutine calculates the average interaction energy and its gradient
1719 C in the virtual-bond vectors between non-adjacent peptide groups, based on
1720 C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
1721 C The potential depends both on the distance of peptide-group centers and on
1722 C the orientation of the CA-CA virtual bonds.
1724 implicit real*8 (a-h,o-z)
1725 include 'DIMENSIONS'
1726 include 'sizesclu.dat'
1727 include 'COMMON.CONTROL'
1728 include 'COMMON.IOUNITS'
1729 include 'COMMON.GEO'
1730 include 'COMMON.VAR'
1731 include 'COMMON.LOCAL'
1732 include 'COMMON.CHAIN'
1733 include 'COMMON.DERIV'
1734 include 'COMMON.INTERACT'
1735 include 'COMMON.CONTACTS'
1736 include 'COMMON.TORSION'
1737 include 'COMMON.VECTORS'
1738 include 'COMMON.FFIELD'
1739 dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
1740 & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
1741 double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
1742 & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
1743 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1
1744 c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
1745 double precision scal_el /0.5d0/
1747 C 13-go grudnia roku pamietnego...
1748 double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
1749 & 0.0d0,1.0d0,0.0d0,
1750 & 0.0d0,0.0d0,1.0d0/
1751 cd write(iout,*) 'In EELEC'
1753 cd write(iout,*) 'Type',i
1754 cd write(iout,*) 'B1',B1(:,i)
1755 cd write(iout,*) 'B2',B2(:,i)
1756 cd write(iout,*) 'CC',CC(:,:,i)
1757 cd write(iout,*) 'DD',DD(:,:,i)
1758 cd write(iout,*) 'EE',EE(:,:,i)
1760 cd call check_vecgrad
1762 if (icheckgrad.eq.1) then
1764 fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
1766 dc_norm(k,i)=dc(k,i)*fac
1768 c write (iout,*) 'i',i,' fac',fac
1771 if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
1772 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
1773 & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
1774 cd if (wel_loc.gt.0.0d0) then
1775 if (icheckgrad.eq.1) then
1776 call vec_and_deriv_test
1783 cd write (iout,*) 'i=',i
1785 cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
1788 cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
1789 cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
1802 cd print '(a)','Enter EELEC'
1803 cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
1805 gel_loc_loc(i)=0.0d0
1808 do i=iatel_s,iatel_e
1809 if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
1810 if (itel(i).eq.0) goto 1215
1814 dx_normi=dc_norm(1,i)
1815 dy_normi=dc_norm(2,i)
1816 dz_normi=dc_norm(3,i)
1817 xmedi=c(1,i)+0.5d0*dxi
1818 ymedi=c(2,i)+0.5d0*dyi
1819 zmedi=c(3,i)+0.5d0*dzi
1821 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
1822 do j=ielstart(i),ielend(i)
1823 if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
1824 if (itel(j).eq.0) goto 1216
1828 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
1829 aaa=app(iteli,itelj)
1830 bbb=bpp(iteli,itelj)
1831 C Diagnostics only!!!
1837 ael6i=ael6(iteli,itelj)
1838 ael3i=ael3(iteli,itelj)
1842 dx_normj=dc_norm(1,j)
1843 dy_normj=dc_norm(2,j)
1844 dz_normj=dc_norm(3,j)
1845 xj=c(1,j)+0.5D0*dxj-xmedi
1846 yj=c(2,j)+0.5D0*dyj-ymedi
1847 zj=c(3,j)+0.5D0*dzj-zmedi
1848 rij=xj*xj+yj*yj+zj*zj
1854 cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
1855 cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
1856 cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
1857 fac=cosa-3.0D0*cosb*cosg
1859 c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
1860 if (j.eq.i+2) ev1=scal_el*ev1
1865 el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
1868 c write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij
1869 C 12/26/95 - for the evaluation of multi-body H-bonding interactions
1870 ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
1873 cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
1874 cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
1875 cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
1876 cd & xmedi,ymedi,zmedi,xj,yj,zj
1878 C Calculate contributions to the Cartesian gradient.
1881 facvdw=-6*rrmij*(ev1+evdwij)
1882 facel=-3*rrmij*(el1+eesij)
1889 * Radial derivatives. First process both termini of the fragment (i,j)
1896 gelc(k,i)=gelc(k,i)+ghalf
1897 gelc(k,j)=gelc(k,j)+ghalf
1900 * Loop over residues i+1 thru j-1.
1904 gelc(l,k)=gelc(l,k)+ggg(l)
1912 gvdwpp(k,i)=gvdwpp(k,i)+ghalf
1913 gvdwpp(k,j)=gvdwpp(k,j)+ghalf
1916 * Loop over residues i+1 thru j-1.
1920 gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
1927 fac=-3*rrmij*(facvdw+facvdw+facel)
1933 * Radial derivatives. First process both termini of the fragment (i,j)
1940 gelc(k,i)=gelc(k,i)+ghalf
1941 gelc(k,j)=gelc(k,j)+ghalf
1944 * Loop over residues i+1 thru j-1.
1948 gelc(l,k)=gelc(l,k)+ggg(l)
1955 ecosa=2.0D0*fac3*fac1+fac4
1958 ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
1959 ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
1961 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
1962 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
1964 cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
1965 cd & (dcosg(k),k=1,3)
1967 ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
1971 gelc(k,i)=gelc(k,i)+ghalf
1972 & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
1973 & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
1974 gelc(k,j)=gelc(k,j)+ghalf
1975 & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
1976 & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
1980 gelc(l,k)=gelc(l,k)+ggg(l)
1985 IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
1986 & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
1987 & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
1989 C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
1990 C energy of a peptide unit is assumed in the form of a second-order
1991 C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
1992 C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
1993 C are computed for EVERY pair of non-contiguous peptide groups.
1995 if (j.lt.nres-1) then
2006 muij(kkk)=mu(k,i)*mu(l,j)
2009 cd write (iout,*) 'EELEC: i',i,' j',j
2010 cd write (iout,*) 'j',j,' j1',j1,' j2',j2
2011 cd write(iout,*) 'muij',muij
2012 ury=scalar(uy(1,i),erij)
2013 urz=scalar(uz(1,i),erij)
2014 vry=scalar(uy(1,j),erij)
2015 vrz=scalar(uz(1,j),erij)
2016 a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
2017 a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
2018 a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
2019 a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
2020 C For diagnostics only
2025 fac=dsqrt(-ael6i)*r3ij
2026 cd write (2,*) 'fac=',fac
2027 C For diagnostics only
2033 cd write (iout,'(4i5,4f10.5)')
2034 cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
2035 cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
2036 cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') (uy(k,i),k=1,3),
2037 cd & (uz(k,i),k=1,3),(uy(k,j),k=1,3),(uz(k,j),k=1,3)
2038 cd write (iout,'(4f10.5)')
2039 cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
2040 cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
2041 cd write (iout,'(4f10.5)') ury,urz,vry,vrz
2042 cd write (iout,'(2i3,9f10.5/)') i,j,
2043 cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
2045 C Derivatives of the elements of A in virtual-bond vectors
2046 call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
2053 uryg(k,1)=scalar(erder(1,k),uy(1,i))
2054 uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
2055 uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
2056 urzg(k,1)=scalar(erder(1,k),uz(1,i))
2057 urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
2058 urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
2059 vryg(k,1)=scalar(erder(1,k),uy(1,j))
2060 vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
2061 vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
2062 vrzg(k,1)=scalar(erder(1,k),uz(1,j))
2063 vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
2064 vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
2074 C Compute radial contributions to the gradient
2096 C Add the contributions coming from er
2099 agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
2100 agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
2101 agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
2102 agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
2105 C Derivatives in DC(i)
2106 ghalf1=0.5d0*agg(k,1)
2107 ghalf2=0.5d0*agg(k,2)
2108 ghalf3=0.5d0*agg(k,3)
2109 ghalf4=0.5d0*agg(k,4)
2110 aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
2111 & -3.0d0*uryg(k,2)*vry)+ghalf1
2112 aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
2113 & -3.0d0*uryg(k,2)*vrz)+ghalf2
2114 aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
2115 & -3.0d0*urzg(k,2)*vry)+ghalf3
2116 aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
2117 & -3.0d0*urzg(k,2)*vrz)+ghalf4
2118 C Derivatives in DC(i+1)
2119 aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
2120 & -3.0d0*uryg(k,3)*vry)+agg(k,1)
2121 aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
2122 & -3.0d0*uryg(k,3)*vrz)+agg(k,2)
2123 aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
2124 & -3.0d0*urzg(k,3)*vry)+agg(k,3)
2125 aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
2126 & -3.0d0*urzg(k,3)*vrz)+agg(k,4)
2127 C Derivatives in DC(j)
2128 aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
2129 & -3.0d0*vryg(k,2)*ury)+ghalf1
2130 aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
2131 & -3.0d0*vrzg(k,2)*ury)+ghalf2
2132 aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
2133 & -3.0d0*vryg(k,2)*urz)+ghalf3
2134 aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
2135 & -3.0d0*vrzg(k,2)*urz)+ghalf4
2136 C Derivatives in DC(j+1) or DC(nres-1)
2137 aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
2138 & -3.0d0*vryg(k,3)*ury)
2139 aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
2140 & -3.0d0*vrzg(k,3)*ury)
2141 aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
2142 & -3.0d0*vryg(k,3)*urz)
2143 aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
2144 & -3.0d0*vrzg(k,3)*urz)
2149 C Derivatives in DC(i+1)
2150 cd aggi1(k,1)=agg(k,1)
2151 cd aggi1(k,2)=agg(k,2)
2152 cd aggi1(k,3)=agg(k,3)
2153 cd aggi1(k,4)=agg(k,4)
2154 C Derivatives in DC(j)
2159 C Derivatives in DC(j+1)
2164 if (j.eq.nres-1 .and. i.lt.j-2) then
2166 aggj1(k,l)=aggj1(k,l)+agg(k,l)
2167 cd aggj1(k,l)=agg(k,l)
2173 C Check the loc-el terms by numerical integration
2183 aggi(k,l)=-aggi(k,l)
2184 aggi1(k,l)=-aggi1(k,l)
2185 aggj(k,l)=-aggj(k,l)
2186 aggj1(k,l)=-aggj1(k,l)
2189 if (j.lt.nres-1) then
2195 aggi(k,l)=-aggi(k,l)
2196 aggi1(k,l)=-aggi1(k,l)
2197 aggj(k,l)=-aggj(k,l)
2198 aggj1(k,l)=-aggj1(k,l)
2209 aggi(k,l)=-aggi(k,l)
2210 aggi1(k,l)=-aggi1(k,l)
2211 aggj(k,l)=-aggj(k,l)
2212 aggj1(k,l)=-aggj1(k,l)
2218 IF (wel_loc.gt.0.0d0) THEN
2219 C Contribution to the local-electrostatic energy coming from the i-j pair
2220 eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
2222 cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
2223 cd write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
2224 eel_loc=eel_loc+eel_loc_ij
2225 C Partial derivatives in virtual-bond dihedral angles gamma
2228 & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
2229 & a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
2230 & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
2231 gel_loc_loc(j-1)=gel_loc_loc(j-1)+
2232 & a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
2233 & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
2234 cd call checkint3(i,j,mu1,mu2,a22,a23,a32,a33,acipa,eel_loc_ij)
2235 cd write(iout,*) 'agg ',agg
2236 cd write(iout,*) 'aggi ',aggi
2237 cd write(iout,*) 'aggi1',aggi1
2238 cd write(iout,*) 'aggj ',aggj
2239 cd write(iout,*) 'aggj1',aggj1
2241 C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
2243 ggg(l)=agg(l,1)*muij(1)+
2244 & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
2248 gel_loc(l,k)=gel_loc(l,k)+ggg(l)
2251 C Remaining derivatives of eello
2253 gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+
2254 & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
2255 gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+
2256 & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
2257 gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+
2258 & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
2259 gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
2260 & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
2264 if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
2265 C Contributions from turns
2270 call eturn34(i,j,eello_turn3,eello_turn4)
2272 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
2273 if (j.gt.i+1 .and. num_conti.le.maxconts) then
2275 C Calculate the contact function. The ith column of the array JCONT will
2276 C contain the numbers of atoms that make contacts with the atom I (of numbers
2277 C greater than I). The arrays FACONT and GACONT will contain the values of
2278 C the contact function and its derivative.
2279 c r0ij=1.02D0*rpp(iteli,itelj)
2280 c r0ij=1.11D0*rpp(iteli,itelj)
2281 r0ij=2.20D0*rpp(iteli,itelj)
2282 c r0ij=1.55D0*rpp(iteli,itelj)
2283 call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
2284 if (fcont.gt.0.0D0) then
2285 num_conti=num_conti+1
2286 if (num_conti.gt.maxconts) then
2287 write (iout,*) 'WARNING - max. # of contacts exceeded;',
2288 & ' will skip next contacts for this conf.'
2290 jcont_hb(num_conti,i)=j
2291 IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
2292 & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
2293 C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
2295 d_cont(num_conti,i)=rij
2296 cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
2297 C --- Electrostatic-interaction matrix ---
2298 a_chuj(1,1,num_conti,i)=a22
2299 a_chuj(1,2,num_conti,i)=a23
2300 a_chuj(2,1,num_conti,i)=a32
2301 a_chuj(2,2,num_conti,i)=a33
2302 C --- Gradient of rij
2304 grij_hb_cont(kkk,num_conti,i)=erij(kkk)
2307 c a_chuj(1,1,num_conti,i)=-0.61d0
2308 c a_chuj(1,2,num_conti,i)= 0.4d0
2309 c a_chuj(2,1,num_conti,i)= 0.65d0
2310 c a_chuj(2,2,num_conti,i)= 0.50d0
2311 c else if (i.eq.2) then
2312 c a_chuj(1,1,num_conti,i)= 0.0d0
2313 c a_chuj(1,2,num_conti,i)= 0.0d0
2314 c a_chuj(2,1,num_conti,i)= 0.0d0
2315 c a_chuj(2,2,num_conti,i)= 0.0d0
2317 C --- and its gradients
2318 cd write (iout,*) 'i',i,' j',j
2320 cd write (iout,*) 'iii 1 kkk',kkk
2321 cd write (iout,*) agg(kkk,:)
2324 cd write (iout,*) 'iii 2 kkk',kkk
2325 cd write (iout,*) aggi(kkk,:)
2328 cd write (iout,*) 'iii 3 kkk',kkk
2329 cd write (iout,*) aggi1(kkk,:)
2332 cd write (iout,*) 'iii 4 kkk',kkk
2333 cd write (iout,*) aggj(kkk,:)
2336 cd write (iout,*) 'iii 5 kkk',kkk
2337 cd write (iout,*) aggj1(kkk,:)
2344 a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
2345 a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
2346 a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
2347 a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
2348 a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
2350 c a_chuj_der(k,l,m,mm,num_conti,i)=0.0d0
2356 IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
2357 C Calculate contact energies
2359 wij=cosa-3.0D0*cosb*cosg
2362 c fac3=dsqrt(-ael6i)/r0ij**3
2363 fac3=dsqrt(-ael6i)*r3ij
2364 ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
2365 ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
2367 ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
2368 ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
2369 C Diagnostics. Comment out or remove after debugging!
2370 c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
2371 c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
2372 c ees0m(num_conti,i)=0.0D0
2374 c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
2375 c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
2376 facont_hb(num_conti,i)=fcont
2378 C Angular derivatives of the contact function
2379 ees0pij1=fac3/ees0pij
2380 ees0mij1=fac3/ees0mij
2381 fac3p=-3.0D0*fac3*rrmij
2382 ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
2383 ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
2385 ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
2386 ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
2387 ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
2388 ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
2389 ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
2390 ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
2391 ecosap=ecosa1+ecosa2
2392 ecosbp=ecosb1+ecosb2
2393 ecosgp=ecosg1+ecosg2
2394 ecosam=ecosa1-ecosa2
2395 ecosbm=ecosb1-ecosb2
2396 ecosgm=ecosg1-ecosg2
2405 fprimcont=fprimcont/rij
2406 cd facont_hb(num_conti,i)=1.0D0
2407 C Following line is for diagnostics.
2410 dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
2411 dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
2414 gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
2415 gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
2417 gggp(1)=gggp(1)+ees0pijp*xj
2418 gggp(2)=gggp(2)+ees0pijp*yj
2419 gggp(3)=gggp(3)+ees0pijp*zj
2420 gggm(1)=gggm(1)+ees0mijp*xj
2421 gggm(2)=gggm(2)+ees0mijp*yj
2422 gggm(3)=gggm(3)+ees0mijp*zj
2423 C Derivatives due to the contact function
2424 gacont_hbr(1,num_conti,i)=fprimcont*xj
2425 gacont_hbr(2,num_conti,i)=fprimcont*yj
2426 gacont_hbr(3,num_conti,i)=fprimcont*zj
2428 ghalfp=0.5D0*gggp(k)
2429 ghalfm=0.5D0*gggm(k)
2430 gacontp_hb1(k,num_conti,i)=ghalfp
2431 & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
2432 & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2433 gacontp_hb2(k,num_conti,i)=ghalfp
2434 & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
2435 & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2436 gacontp_hb3(k,num_conti,i)=gggp(k)
2437 gacontm_hb1(k,num_conti,i)=ghalfm
2438 & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
2439 & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
2440 gacontm_hb2(k,num_conti,i)=ghalfm
2441 & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
2442 & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
2443 gacontm_hb3(k,num_conti,i)=gggm(k)
2446 C Diagnostics. Comment out or remove after debugging!
2448 cdiag gacontp_hb1(k,num_conti,i)=0.0D0
2449 cdiag gacontp_hb2(k,num_conti,i)=0.0D0
2450 cdiag gacontp_hb3(k,num_conti,i)=0.0D0
2451 cdiag gacontm_hb1(k,num_conti,i)=0.0D0
2452 cdiag gacontm_hb2(k,num_conti,i)=0.0D0
2453 cdiag gacontm_hb3(k,num_conti,i)=0.0D0
2456 endif ! num_conti.le.maxconts
2461 num_cont_hb(i)=num_conti
2465 cd write (iout,'(i3,3f10.5,5x,3f10.5)')
2466 cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
2468 c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
2469 ccc eel_loc=eel_loc+eello_turn3
2472 C-----------------------------------------------------------------------------
2473 subroutine eturn34(i,j,eello_turn3,eello_turn4)
2474 C Third- and fourth-order contributions from turns
2475 implicit real*8 (a-h,o-z)
2476 include 'DIMENSIONS'
2477 include 'sizesclu.dat'
2478 include 'COMMON.IOUNITS'
2479 include 'COMMON.GEO'
2480 include 'COMMON.VAR'
2481 include 'COMMON.LOCAL'
2482 include 'COMMON.CHAIN'
2483 include 'COMMON.DERIV'
2484 include 'COMMON.INTERACT'
2485 include 'COMMON.CONTACTS'
2486 include 'COMMON.TORSION'
2487 include 'COMMON.VECTORS'
2488 include 'COMMON.FFIELD'
2490 double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
2491 & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
2492 & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
2493 double precision agg(3,4),aggi(3,4),aggi1(3,4),
2494 & aggj(3,4),aggj1(3,4),a_temp(2,2)
2495 common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,j1,j2
2497 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2499 C Third-order contributions
2506 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2507 cd call checkint_turn3(i,a_temp,eello_turn3_num)
2508 call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
2509 call transpose2(auxmat(1,1),auxmat1(1,1))
2510 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2511 eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
2512 cd write (2,*) 'i,',i,' j',j,'eello_turn3',
2513 cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
2514 cd & ' eello_turn3_num',4*eello_turn3_num
2516 C Derivatives in gamma(i)
2517 call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
2518 call transpose2(auxmat2(1,1),pizda(1,1))
2519 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2520 gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
2521 C Derivatives in gamma(i+1)
2522 call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
2523 call transpose2(auxmat2(1,1),pizda(1,1))
2524 call matmat2(a_temp(1,1),pizda(1,1),pizda(1,1))
2525 gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
2526 & +0.5d0*(pizda(1,1)+pizda(2,2))
2527 C Cartesian derivatives
2529 a_temp(1,1)=aggi(l,1)
2530 a_temp(1,2)=aggi(l,2)
2531 a_temp(2,1)=aggi(l,3)
2532 a_temp(2,2)=aggi(l,4)
2533 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2534 gcorr3_turn(l,i)=gcorr3_turn(l,i)
2535 & +0.5d0*(pizda(1,1)+pizda(2,2))
2536 a_temp(1,1)=aggi1(l,1)
2537 a_temp(1,2)=aggi1(l,2)
2538 a_temp(2,1)=aggi1(l,3)
2539 a_temp(2,2)=aggi1(l,4)
2540 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2541 gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
2542 & +0.5d0*(pizda(1,1)+pizda(2,2))
2543 a_temp(1,1)=aggj(l,1)
2544 a_temp(1,2)=aggj(l,2)
2545 a_temp(2,1)=aggj(l,3)
2546 a_temp(2,2)=aggj(l,4)
2547 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2548 gcorr3_turn(l,j)=gcorr3_turn(l,j)
2549 & +0.5d0*(pizda(1,1)+pizda(2,2))
2550 a_temp(1,1)=aggj1(l,1)
2551 a_temp(1,2)=aggj1(l,2)
2552 a_temp(2,1)=aggj1(l,3)
2553 a_temp(2,2)=aggj1(l,4)
2554 call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
2555 gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
2556 & +0.5d0*(pizda(1,1)+pizda(2,2))
2559 else if (j.eq.i+3 .and. itype(i+2).ne.21) then
2560 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2562 C Fourth-order contributions
2570 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
2571 cd call checkint_turn4(i,a_temp,eello_turn4_num)
2572 iti1=itortyp(itype(i+1))
2573 iti2=itortyp(itype(i+2))
2574 iti3=itortyp(itype(i+3))
2575 call transpose2(EUg(1,1,i+1),e1t(1,1))
2576 call transpose2(Eug(1,1,i+2),e2t(1,1))
2577 call transpose2(Eug(1,1,i+3),e3t(1,1))
2578 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2579 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2580 s1=scalar2(b1(1,iti2),auxvec(1))
2581 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2582 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2583 s2=scalar2(b1(1,iti1),auxvec(1))
2584 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2585 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2586 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2587 eello_turn4=eello_turn4-(s1+s2+s3)
2588 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
2589 cd & ' eello_turn4_num',8*eello_turn4_num
2590 C Derivatives in gamma(i)
2592 call transpose2(EUgder(1,1,i+1),e1tder(1,1))
2593 call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
2594 call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
2595 s1=scalar2(b1(1,iti2),auxvec(1))
2596 call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
2597 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2598 gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
2599 C Derivatives in gamma(i+1)
2600 call transpose2(EUgder(1,1,i+2),e2tder(1,1))
2601 call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
2602 s2=scalar2(b1(1,iti1),auxvec(1))
2603 call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
2604 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2605 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2606 gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
2607 C Derivatives in gamma(i+2)
2608 call transpose2(EUgder(1,1,i+3),e3tder(1,1))
2609 call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
2610 s1=scalar2(b1(1,iti2),auxvec(1))
2611 call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
2612 call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
2613 s2=scalar2(b1(1,iti1),auxvec(1))
2614 call matmat2(auxmat(1,1),e2t(1,1),auxmat(1,1))
2615 call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
2616 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2617 gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
2618 C Cartesian derivatives
2619 C Derivatives of this turn contributions in DC(i+2)
2620 if (j.lt.nres-1) then
2622 a_temp(1,1)=agg(l,1)
2623 a_temp(1,2)=agg(l,2)
2624 a_temp(2,1)=agg(l,3)
2625 a_temp(2,2)=agg(l,4)
2626 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2627 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2628 s1=scalar2(b1(1,iti2),auxvec(1))
2629 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2630 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2631 s2=scalar2(b1(1,iti1),auxvec(1))
2632 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2633 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2634 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2636 gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
2639 C Remaining derivatives of this turn contribution
2641 a_temp(1,1)=aggi(l,1)
2642 a_temp(1,2)=aggi(l,2)
2643 a_temp(2,1)=aggi(l,3)
2644 a_temp(2,2)=aggi(l,4)
2645 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2646 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2647 s1=scalar2(b1(1,iti2),auxvec(1))
2648 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2649 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2650 s2=scalar2(b1(1,iti1),auxvec(1))
2651 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2652 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2653 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2654 gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
2655 a_temp(1,1)=aggi1(l,1)
2656 a_temp(1,2)=aggi1(l,2)
2657 a_temp(2,1)=aggi1(l,3)
2658 a_temp(2,2)=aggi1(l,4)
2659 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2660 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2661 s1=scalar2(b1(1,iti2),auxvec(1))
2662 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2663 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2664 s2=scalar2(b1(1,iti1),auxvec(1))
2665 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2666 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2667 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2668 gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
2669 a_temp(1,1)=aggj(l,1)
2670 a_temp(1,2)=aggj(l,2)
2671 a_temp(2,1)=aggj(l,3)
2672 a_temp(2,2)=aggj(l,4)
2673 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2674 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2675 s1=scalar2(b1(1,iti2),auxvec(1))
2676 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2677 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2678 s2=scalar2(b1(1,iti1),auxvec(1))
2679 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2680 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2681 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2682 gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
2683 a_temp(1,1)=aggj1(l,1)
2684 a_temp(1,2)=aggj1(l,2)
2685 a_temp(2,1)=aggj1(l,3)
2686 a_temp(2,2)=aggj1(l,4)
2687 call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
2688 call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
2689 s1=scalar2(b1(1,iti2),auxvec(1))
2690 call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
2691 call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
2692 s2=scalar2(b1(1,iti1),auxvec(1))
2693 call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
2694 call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
2695 s3=0.5d0*(pizda(1,1)+pizda(2,2))
2696 gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
2702 C-----------------------------------------------------------------------------
2703 subroutine vecpr(u,v,w)
2704 implicit real*8(a-h,o-z)
2705 dimension u(3),v(3),w(3)
2706 w(1)=u(2)*v(3)-u(3)*v(2)
2707 w(2)=-u(1)*v(3)+u(3)*v(1)
2708 w(3)=u(1)*v(2)-u(2)*v(1)
2711 C-----------------------------------------------------------------------------
2712 subroutine unormderiv(u,ugrad,unorm,ungrad)
2713 C This subroutine computes the derivatives of a normalized vector u, given
2714 C the derivatives computed without normalization conditions, ugrad. Returns
2717 double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
2718 double precision vec(3)
2719 double precision scalar
2721 c write (2,*) 'ugrad',ugrad
2724 vec(i)=scalar(ugrad(1,i),u(1))
2726 c write (2,*) 'vec',vec
2729 ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
2732 c write (2,*) 'ungrad',ungrad
2735 C-----------------------------------------------------------------------------
2736 subroutine escp(evdw2,evdw2_14)
2738 C This subroutine calculates the excluded-volume interaction energy between
2739 C peptide-group centers and side chains and its gradient in virtual-bond and
2740 C side-chain vectors.
2742 implicit real*8 (a-h,o-z)
2743 include 'DIMENSIONS'
2744 include 'sizesclu.dat'
2745 include 'COMMON.GEO'
2746 include 'COMMON.VAR'
2747 include 'COMMON.LOCAL'
2748 include 'COMMON.CHAIN'
2749 include 'COMMON.DERIV'
2750 include 'COMMON.INTERACT'
2751 include 'COMMON.FFIELD'
2752 include 'COMMON.IOUNITS'
2756 cd print '(a)','Enter ESCP'
2757 c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
2758 c & ' scal14',scal14
2759 do i=iatscp_s,iatscp_e
2760 if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
2762 c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
2763 c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
2764 if (iteli.eq.0) goto 1225
2765 xi=0.5D0*(c(1,i)+c(1,i+1))
2766 yi=0.5D0*(c(2,i)+c(2,i+1))
2767 zi=0.5D0*(c(3,i)+c(3,i+1))
2769 do iint=1,nscp_gr(i)
2771 do j=iscpstart(i,iint),iscpend(i,iint)
2772 itypj=iabs(itype(j))
2773 if (itypj.eq.21) cycle
2774 C Uncomment following three lines for SC-p interactions
2778 C Uncomment following three lines for Ca-p interactions
2782 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
2784 e1=fac*fac*aad(itypj,iteli)
2785 e2=fac*bad(itypj,iteli)
2786 if (iabs(j-i) .le. 2) then
2789 evdw2_14=evdw2_14+e1+e2
2792 c write (iout,*) i,j,evdwij
2796 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
2798 fac=-(evdwij+e1)*rrij
2803 cd write (iout,*) 'j<i'
2804 C Uncomment following three lines for SC-p interactions
2806 c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
2809 cd write (iout,*) 'j>i'
2812 C Uncomment following line for SC-p interactions
2813 c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
2817 gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
2821 cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
2822 cd write (iout,*) ggg(1),ggg(2),ggg(3)
2825 gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
2835 gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
2836 gradx_scp(j,i)=expon*gradx_scp(j,i)
2839 C******************************************************************************
2843 C To save time the factor EXPON has been extracted from ALL components
2844 C of GVDWC and GRADX. Remember to multiply them by this factor before further
2847 C******************************************************************************
2850 C--------------------------------------------------------------------------
2851 subroutine edis(ehpb)
2853 C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
2855 implicit real*8 (a-h,o-z)
2856 include 'DIMENSIONS'
2857 include 'sizesclu.dat'
2858 include 'COMMON.SBRIDGE'
2859 include 'COMMON.CHAIN'
2860 include 'COMMON.DERIV'
2861 include 'COMMON.VAR'
2862 include 'COMMON.INTERACT'
2865 cd print *,'edis: nhpb=',nhpb,' fbr=',fbr
2866 cd print *,'link_start=',link_start,' link_end=',link_end
2867 if (link_end.eq.0) return
2868 do i=link_start,link_end
2869 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
2870 C CA-CA distance used in regularization of structure.
2873 C iii and jjj point to the residues for which the distance is assigned.
2874 if (ii.gt.nres) then
2881 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
2882 C distance and angle dependent SS bond potential.
2883 if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
2884 & iabs(itype(jjj)).eq.1) then
2885 call ssbond_ene(iii,jjj,eij)
2888 C Calculate the distance between the two points and its difference from the
2892 C Get the force constant corresponding to this distance.
2894 C Calculate the contribution to energy.
2895 ehpb=ehpb+waga*rdis*rdis
2897 C Evaluate gradient.
2900 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
2901 cd & ' waga=',waga,' fac=',fac
2903 ggg(j)=fac*(c(j,jj)-c(j,ii))
2905 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
2906 C If this is a SC-SC distance, we need to calculate the contributions to the
2907 C Cartesian gradient in the SC vectors (ghpbx).
2910 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2911 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2916 ghpbc(k,j)=ghpbc(k,j)+ggg(k)
2924 C--------------------------------------------------------------------------
2925 subroutine ssbond_ene(i,j,eij)
2927 C Calculate the distance and angle dependent SS-bond potential energy
2928 C using a free-energy function derived based on RHF/6-31G** ab initio
2929 C calculations of diethyl disulfide.
2931 C A. Liwo and U. Kozlowska, 11/24/03
2933 implicit real*8 (a-h,o-z)
2934 include 'DIMENSIONS'
2935 include 'sizesclu.dat'
2936 include 'COMMON.SBRIDGE'
2937 include 'COMMON.CHAIN'
2938 include 'COMMON.DERIV'
2939 include 'COMMON.LOCAL'
2940 include 'COMMON.INTERACT'
2941 include 'COMMON.VAR'
2942 include 'COMMON.IOUNITS'
2943 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
2944 itypi=iabs(itype(i))
2948 dxi=dc_norm(1,nres+i)
2949 dyi=dc_norm(2,nres+i)
2950 dzi=dc_norm(3,nres+i)
2951 dsci_inv=dsc_inv(itypi)
2952 itypj=iabs(itype(j))
2953 dscj_inv=dsc_inv(itypj)
2957 dxj=dc_norm(1,nres+j)
2958 dyj=dc_norm(2,nres+j)
2959 dzj=dc_norm(3,nres+j)
2960 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
2965 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
2966 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
2967 om12=dxi*dxj+dyi*dyj+dzi*dzj
2969 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2970 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2976 deltat12=om2-om1+2.0d0
2978 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
2979 & +akct*deltad*deltat12
2980 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
2981 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
2982 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
2983 c & " deltat12",deltat12," eij",eij
2984 ed=2*akcm*deltad+akct*deltat12
2986 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
2987 eom1=-2*akth*deltat1-pom1-om2*pom2
2988 eom2= 2*akth*deltat2+pom1-om1*pom2
2991 gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2994 ghpbx(k,i)=ghpbx(k,i)-gg(k)
2995 & +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
2996 ghpbx(k,j)=ghpbx(k,j)+gg(k)
2997 & +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
3000 C Calculate the components of the gradient in DC and X
3004 ghpbc(l,k)=ghpbc(l,k)+gg(l)
3009 C--------------------------------------------------------------------------
3010 subroutine ebond(estr)
3012 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
3014 implicit real*8 (a-h,o-z)
3015 include 'DIMENSIONS'
3016 include 'sizesclu.dat'
3017 include 'COMMON.LOCAL'
3018 include 'COMMON.GEO'
3019 include 'COMMON.INTERACT'
3020 include 'COMMON.DERIV'
3021 include 'COMMON.VAR'
3022 include 'COMMON.CHAIN'
3023 include 'COMMON.IOUNITS'
3024 include 'COMMON.NAMES'
3025 include 'COMMON.FFIELD'
3026 include 'COMMON.CONTROL'
3027 logical energy_dec /.false./
3028 double precision u(3),ud(3)
3032 if (itype(i-1).eq.21 .or. itype(i).eq.21) then
3033 estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
3035 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
3036 & *dc(j,i-1)/vbld(i)
3038 if (energy_dec) write(iout,*)
3039 & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
3041 diff = vbld(i)-vbldp0
3042 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
3045 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
3050 estr=0.5d0*AKP*estr+estr1
3052 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
3056 if (iti.ne.10 .and. iti.ne.21) then
3059 diff=vbld(i+nres)-vbldsc0(1,iti)
3060 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3061 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
3062 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
3064 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
3068 diff=vbld(i+nres)-vbldsc0(j,iti)
3069 ud(j)=aksc(j,iti)*diff
3070 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
3084 uprod2=uprod2*u(k)*u(k)
3088 usumsqder=usumsqder+ud(j)*uprod2
3090 c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
3091 c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
3092 estr=estr+uprod/usum
3094 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
3102 C--------------------------------------------------------------------------
3103 subroutine ebend(etheta)
3105 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3106 C angles gamma and its derivatives in consecutive thetas and gammas.
3108 implicit real*8 (a-h,o-z)
3109 include 'DIMENSIONS'
3110 include 'sizesclu.dat'
3111 include 'COMMON.LOCAL'
3112 include 'COMMON.GEO'
3113 include 'COMMON.INTERACT'
3114 include 'COMMON.DERIV'
3115 include 'COMMON.VAR'
3116 include 'COMMON.CHAIN'
3117 include 'COMMON.IOUNITS'
3118 include 'COMMON.NAMES'
3119 include 'COMMON.FFIELD'
3120 common /calcthet/ term1,term2,termm,diffak,ratak,
3121 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3122 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3123 double precision y(2),z(2)
3125 time11=dexp(-2*time)
3128 c write (iout,*) "nres",nres
3129 c write (*,'(a,i2)') 'EBEND ICG=',icg
3130 c write (iout,*) ithet_start,ithet_end
3131 do i=ithet_start,ithet_end
3132 if (itype(i-1).eq.21) cycle
3133 C Zero the energy function and its derivative at 0 or pi.
3134 call splinthet(theta(i),0.5d0*delta,ss,ssd)
3136 ichir1=isign(1,itype(i-2))
3137 ichir2=isign(1,itype(i))
3138 if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
3139 if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
3140 if (itype(i-1).eq.10) then
3141 itype1=isign(10,itype(i-2))
3142 ichir11=isign(1,itype(i-2))
3143 ichir12=isign(1,itype(i-2))
3144 itype2=isign(10,itype(i))
3145 ichir21=isign(1,itype(i))
3146 ichir22=isign(1,itype(i))
3148 if (i.gt.3 .and. itype(i-2).ne.21) then
3152 call proc_proc(phii,icrc)
3153 if (icrc.eq.1) phii=150.0
3163 if (i.lt.nres .and. itype(i).ne.21) then
3167 call proc_proc(phii1,icrc)
3168 if (icrc.eq.1) phii1=150.0
3180 C Calculate the "mean" value of theta from the part of the distribution
3181 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
3182 C In following comments this theta will be referred to as t_c.
3183 thet_pred_mean=0.0d0
3185 athetk=athet(k,it,ichir1,ichir2)
3186 bthetk=bthet(k,it,ichir1,ichir2)
3188 athetk=athet(k,itype1,ichir11,ichir12)
3189 bthetk=bthet(k,itype2,ichir21,ichir22)
3191 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
3193 c write (iout,*) "thet_pred_mean",thet_pred_mean
3194 dthett=thet_pred_mean*ssd
3195 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
3196 c write (iout,*) "thet_pred_mean",thet_pred_mean
3197 C Derivatives of the "mean" values in gamma1 and gamma2.
3198 dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
3199 &+athet(2,it,ichir1,ichir2)*y(1))*ss
3200 dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
3201 & +bthet(2,it,ichir1,ichir2)*z(1))*ss
3203 dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
3204 &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
3205 dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
3206 & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
3208 if (theta(i).gt.pi-delta) then
3209 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
3211 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
3212 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3213 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
3215 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
3217 else if (theta(i).lt.delta) then
3218 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
3219 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3220 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
3222 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
3223 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
3226 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
3229 etheta=etheta+ethetai
3230 c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
3231 c & rad2deg*phii,rad2deg*phii1,ethetai
3232 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
3233 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
3234 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
3237 C Ufff.... We've done all this!!!
3240 C---------------------------------------------------------------------------
3241 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
3243 implicit real*8 (a-h,o-z)
3244 include 'DIMENSIONS'
3245 include 'COMMON.LOCAL'
3246 include 'COMMON.IOUNITS'
3247 common /calcthet/ term1,term2,termm,diffak,ratak,
3248 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3249 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3250 C Calculate the contributions to both Gaussian lobes.
3251 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
3252 C The "polynomial part" of the "standard deviation" of this part of
3256 sig=sig*thet_pred_mean+polthet(j,it)
3258 C Derivative of the "interior part" of the "standard deviation of the"
3259 C gamma-dependent Gaussian lobe in t_c.
3260 sigtc=3*polthet(3,it)
3262 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
3265 C Set the parameters of both Gaussian lobes of the distribution.
3266 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
3267 fac=sig*sig+sigc0(it)
3270 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
3271 sigsqtc=-4.0D0*sigcsq*sigtc
3272 c print *,i,sig,sigtc,sigsqtc
3273 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
3274 sigtc=-sigtc/(fac*fac)
3275 C Following variable is sigma(t_c)**(-2)
3276 sigcsq=sigcsq*sigcsq
3278 sig0inv=1.0D0/sig0i**2
3279 delthec=thetai-thet_pred_mean
3280 delthe0=thetai-theta0i
3281 term1=-0.5D0*sigcsq*delthec*delthec
3282 term2=-0.5D0*sig0inv*delthe0*delthe0
3283 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
3284 C NaNs in taking the logarithm. We extract the largest exponent which is added
3285 C to the energy (this being the log of the distribution) at the end of energy
3286 C term evaluation for this virtual-bond angle.
3287 if (term1.gt.term2) then
3289 term2=dexp(term2-termm)
3293 term1=dexp(term1-termm)
3296 C The ratio between the gamma-independent and gamma-dependent lobes of
3297 C the distribution is a Gaussian function of thet_pred_mean too.
3298 diffak=gthet(2,it)-thet_pred_mean
3299 ratak=diffak/gthet(3,it)**2
3300 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
3301 C Let's differentiate it in thet_pred_mean NOW.
3303 C Now put together the distribution terms to make complete distribution.
3304 termexp=term1+ak*term2
3305 termpre=sigc+ak*sig0i
3306 C Contribution of the bending energy from this theta is just the -log of
3307 C the sum of the contributions from the two lobes and the pre-exponential
3308 C factor. Simple enough, isn't it?
3309 ethetai=(-dlog(termexp)-termm+dlog(termpre))
3310 C NOW the derivatives!!!
3311 C 6/6/97 Take into account the deformation.
3312 E_theta=(delthec*sigcsq*term1
3313 & +ak*delthe0*sig0inv*term2)/termexp
3314 E_tc=((sigtc+aktc*sig0i)/termpre
3315 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
3316 & aktc*term2)/termexp)
3319 c-----------------------------------------------------------------------------
3320 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
3321 implicit real*8 (a-h,o-z)
3322 include 'DIMENSIONS'
3323 include 'COMMON.LOCAL'
3324 include 'COMMON.IOUNITS'
3325 common /calcthet/ term1,term2,termm,diffak,ratak,
3326 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3327 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3328 delthec=thetai-thet_pred_mean
3329 delthe0=thetai-theta0i
3330 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
3331 t3 = thetai-thet_pred_mean
3335 t14 = t12+t6*sigsqtc
3337 t21 = thetai-theta0i
3343 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
3344 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
3345 & *(-t12*t9-ak*sig0inv*t27)
3349 C--------------------------------------------------------------------------
3350 subroutine ebend(etheta)
3352 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3353 C angles gamma and its derivatives in consecutive thetas and gammas.
3354 C ab initio-derived potentials from
3355 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
3357 implicit real*8 (a-h,o-z)
3358 include 'DIMENSIONS'
3359 include 'sizesclu.dat'
3360 include 'COMMON.LOCAL'
3361 include 'COMMON.GEO'
3362 include 'COMMON.INTERACT'
3363 include 'COMMON.DERIV'
3364 include 'COMMON.VAR'
3365 include 'COMMON.CHAIN'
3366 include 'COMMON.IOUNITS'
3367 include 'COMMON.NAMES'
3368 include 'COMMON.FFIELD'
3369 include 'COMMON.CONTROL'
3370 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
3371 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
3372 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
3373 & sinph1ph2(maxdouble,maxdouble)
3374 logical lprn /.false./, lprn1 /.false./
3376 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
3377 do i=ithet_start,ithet_end
3378 if (itype(i-1).eq.21) cycle
3382 theti2=0.5d0*theta(i)
3383 CC Ta zmina jest niewlasciwa
3384 ityp2=ithetyp(iabs(itype(i-1)))
3386 coskt(k)=dcos(k*theti2)
3387 sinkt(k)=dsin(k*theti2)
3389 if (i.gt.3 .and. itype(i-2).ne.21) then
3392 if (phii.ne.phii) phii=150.0
3396 ityp1=ithetyp(iabs(itype(i-2)))
3398 cosph1(k)=dcos(k*phii)
3399 sinph1(k)=dsin(k*phii)
3409 if (i.lt.nres .and. itype(i).ne.21) then
3412 if (phii1.ne.phii1) phii1=150.0
3417 ityp3=ithetyp(iabs(itype(i)))
3419 cosph2(k)=dcos(k*phii1)
3420 sinph2(k)=dsin(k*phii1)
3430 c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
3431 c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
3433 ethetai=aa0thet(ityp1,ityp2,ityp3)
3436 ccl=cosph1(l)*cosph2(k-l)
3437 ssl=sinph1(l)*sinph2(k-l)
3438 scl=sinph1(l)*cosph2(k-l)
3439 csl=cosph1(l)*sinph2(k-l)
3440 cosph1ph2(l,k)=ccl-ssl
3441 cosph1ph2(k,l)=ccl+ssl
3442 sinph1ph2(l,k)=scl+csl
3443 sinph1ph2(k,l)=scl-csl
3447 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
3448 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
3449 write (iout,*) "coskt and sinkt"
3451 write (iout,*) k,coskt(k),sinkt(k)
3455 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
3456 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
3459 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
3460 & " ethetai",ethetai
3463 write (iout,*) "cosph and sinph"
3465 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
3467 write (iout,*) "cosph1ph2 and sinph2ph2"
3470 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
3471 & sinph1ph2(l,k),sinph1ph2(k,l)
3474 write(iout,*) "ethetai",ethetai
3478 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
3479 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
3480 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
3481 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
3482 ethetai=ethetai+sinkt(m)*aux
3483 dethetai=dethetai+0.5d0*m*aux*coskt(m)
3484 dephii=dephii+k*sinkt(m)*(
3485 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
3486 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
3487 dephii1=dephii1+k*sinkt(m)*(
3488 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
3489 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
3491 & write (iout,*) "m",m," k",k," bbthet",
3492 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
3493 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
3494 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
3495 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3499 & write(iout,*) "ethetai",ethetai
3503 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3504 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
3505 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3506 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
3507 ethetai=ethetai+sinkt(m)*aux
3508 dethetai=dethetai+0.5d0*m*coskt(m)*aux
3509 dephii=dephii+l*sinkt(m)*(
3510 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
3511 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3512 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3513 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3514 dephii1=dephii1+(k-l)*sinkt(m)*(
3515 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3516 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3517 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
3518 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3520 write (iout,*) "m",m," k",k," l",l," ffthet",
3521 & ffthet(l,k,m,ityp1,ityp2,ityp3),
3522 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
3523 & ggthet(l,k,m,ityp1,ityp2,ityp3),
3524 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3525 write (iout,*) cosph1ph2(l,k)*sinkt(m),
3526 & cosph1ph2(k,l)*sinkt(m),
3527 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
3533 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
3534 & i,theta(i)*rad2deg,phii*rad2deg,
3535 & phii1*rad2deg,ethetai
3536 etheta=etheta+ethetai
3537 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3538 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3539 gloc(nphi+i-2,icg)=wang*dethetai
3545 c-----------------------------------------------------------------------------
3546 subroutine esc(escloc)
3547 C Calculate the local energy of a side chain and its derivatives in the
3548 C corresponding virtual-bond valence angles THETA and the spherical angles
3550 implicit real*8 (a-h,o-z)
3551 include 'DIMENSIONS'
3552 include 'sizesclu.dat'
3553 include 'COMMON.GEO'
3554 include 'COMMON.LOCAL'
3555 include 'COMMON.VAR'
3556 include 'COMMON.INTERACT'
3557 include 'COMMON.DERIV'
3558 include 'COMMON.CHAIN'
3559 include 'COMMON.IOUNITS'
3560 include 'COMMON.NAMES'
3561 include 'COMMON.FFIELD'
3562 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3563 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
3564 common /sccalc/ time11,time12,time112,theti,it,nlobit
3567 c write (iout,'(a)') 'ESC'
3568 do i=loc_start,loc_end
3571 if (it.eq.10) goto 1
3572 nlobit=nlob(iabs(it))
3573 c print *,'i=',i,' it=',it,' nlobit=',nlobit
3574 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3575 theti=theta(i+1)-pipol
3579 c write (iout,*) "i",i," x",x(1),x(2),x(3)
3581 if (x(2).gt.pi-delta) then
3585 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3587 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3588 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3590 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3591 & ddersc0(1),dersc(1))
3592 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3593 & ddersc0(3),dersc(3))
3595 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3597 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3598 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3599 & dersc0(2),esclocbi,dersc02)
3600 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3602 call splinthet(x(2),0.5d0*delta,ss,ssd)
3607 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3609 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3610 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3612 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3614 c write (iout,*) escloci
3615 else if (x(2).lt.delta) then
3619 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3621 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3622 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3624 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3625 & ddersc0(1),dersc(1))
3626 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3627 & ddersc0(3),dersc(3))
3629 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3631 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3632 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3633 & dersc0(2),esclocbi,dersc02)
3634 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3639 call splinthet(x(2),0.5d0*delta,ss,ssd)
3641 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3643 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3644 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3646 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3647 c write (iout,*) escloci
3649 call enesc(x,escloci,dersc,ddummy,.false.)
3652 escloc=escloc+escloci
3653 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3655 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3657 gloc(ialph(i,1),icg)=wscloc*dersc(2)
3658 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3663 C---------------------------------------------------------------------------
3664 subroutine enesc(x,escloci,dersc,ddersc,mixed)
3665 implicit real*8 (a-h,o-z)
3666 include 'DIMENSIONS'
3667 include 'COMMON.GEO'
3668 include 'COMMON.LOCAL'
3669 include 'COMMON.IOUNITS'
3670 common /sccalc/ time11,time12,time112,theti,it,nlobit
3671 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3672 double precision contr(maxlob,-1:1)
3674 c write (iout,*) 'it=',it,' nlobit=',nlobit
3678 if (mixed) ddersc(j)=0.0d0
3682 C Because of periodicity of the dependence of the SC energy in omega we have
3683 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3684 C To avoid underflows, first compute & store the exponents.
3692 z(k)=x(k)-censc(k,j,it)
3697 Axk=Axk+gaussc(l,k,j,it)*z(l)
3703 expfac=expfac+Ax(k,j,iii)*z(k)
3711 C As in the case of ebend, we want to avoid underflows in exponentiation and
3712 C subsequent NaNs and INFs in energy calculation.
3713 C Find the largest exponent
3717 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3721 cd print *,'it=',it,' emin=',emin
3723 C Compute the contribution to SC energy and derivatives
3727 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
3728 cd print *,'j=',j,' expfac=',expfac
3729 escloc_i=escloc_i+expfac
3731 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3735 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3736 & +gaussc(k,2,j,it))*expfac
3743 dersc(1)=dersc(1)/cos(theti)**2
3744 ddersc(1)=ddersc(1)/cos(theti)**2
3747 escloci=-(dlog(escloc_i)-emin)
3749 dersc(j)=dersc(j)/escloc_i
3753 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3758 C------------------------------------------------------------------------------
3759 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3760 implicit real*8 (a-h,o-z)
3761 include 'DIMENSIONS'
3762 include 'COMMON.GEO'
3763 include 'COMMON.LOCAL'
3764 include 'COMMON.IOUNITS'
3765 common /sccalc/ time11,time12,time112,theti,it,nlobit
3766 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3767 double precision contr(maxlob)
3778 z(k)=x(k)-censc(k,j,it)
3784 Axk=Axk+gaussc(l,k,j,it)*z(l)
3790 expfac=expfac+Ax(k,j)*z(k)
3795 C As in the case of ebend, we want to avoid underflows in exponentiation and
3796 C subsequent NaNs and INFs in energy calculation.
3797 C Find the largest exponent
3800 if (emin.gt.contr(j)) emin=contr(j)
3804 C Compute the contribution to SC energy and derivatives
3808 expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
3809 escloc_i=escloc_i+expfac
3811 dersc(k)=dersc(k)+Ax(k,j)*expfac
3813 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3814 & +gaussc(1,2,j,it))*expfac
3818 dersc(1)=dersc(1)/cos(theti)**2
3819 dersc12=dersc12/cos(theti)**2
3820 escloci=-(dlog(escloc_i)-emin)
3822 dersc(j)=dersc(j)/escloc_i
3824 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3828 c----------------------------------------------------------------------------------
3829 subroutine esc(escloc)
3830 C Calculate the local energy of a side chain and its derivatives in the
3831 C corresponding virtual-bond valence angles THETA and the spherical angles
3832 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3833 C added by Urszula Kozlowska. 07/11/2007
3835 implicit real*8 (a-h,o-z)
3836 include 'DIMENSIONS'
3837 include 'sizesclu.dat'
3838 include 'COMMON.GEO'
3839 include 'COMMON.LOCAL'
3840 include 'COMMON.VAR'
3841 include 'COMMON.SCROT'
3842 include 'COMMON.INTERACT'
3843 include 'COMMON.DERIV'
3844 include 'COMMON.CHAIN'
3845 include 'COMMON.IOUNITS'
3846 include 'COMMON.NAMES'
3847 include 'COMMON.FFIELD'
3848 include 'COMMON.CONTROL'
3849 include 'COMMON.VECTORS'
3850 double precision x_prime(3),y_prime(3),z_prime(3)
3851 & , sumene,dsc_i,dp2_i,x(65),
3852 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3853 & de_dxx,de_dyy,de_dzz,de_dt
3854 double precision s1_t,s1_6_t,s2_t,s2_6_t
3856 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3857 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3858 & dt_dCi(3),dt_dCi1(3)
3859 common /sccalc/ time11,time12,time112,theti,it,nlobit
3862 do i=loc_start,loc_end
3863 if (itype(i).eq.21) cycle
3864 costtab(i+1) =dcos(theta(i+1))
3865 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3866 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3867 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3868 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3869 cosfac=dsqrt(cosfac2)
3870 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3871 sinfac=dsqrt(sinfac2)
3873 if (it.eq.10) goto 1
3875 C Compute the axes of tghe local cartesian coordinates system; store in
3876 c x_prime, y_prime and z_prime
3883 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3884 C & dc_norm(3,i+nres)
3886 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3887 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3890 z_prime(j) = -uz(j,i-1)
3893 c write (2,*) "x_prime",(x_prime(j),j=1,3)
3894 c write (2,*) "y_prime",(y_prime(j),j=1,3)
3895 c write (2,*) "z_prime",(z_prime(j),j=1,3)
3896 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3897 c & " xy",scalar(x_prime(1),y_prime(1)),
3898 c & " xz",scalar(x_prime(1),z_prime(1)),
3899 c & " yy",scalar(y_prime(1),y_prime(1)),
3900 c & " yz",scalar(y_prime(1),z_prime(1)),
3901 c & " zz",scalar(z_prime(1),z_prime(1))
3903 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3904 C to local coordinate system. Store in xx, yy, zz.
3910 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3911 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3912 zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
3919 C Compute the energy of the ith side cbain
3921 c write (2,*) "xx",xx," yy",yy," zz",zz
3924 x(j) = sc_parmin(j,it)
3927 Cc diagnostics - remove later
3929 yy1 = dsin(alph(2))*dcos(omeg(2))
3930 zz1 = -dsin(alph(2))*dsin(omeg(2))
3931 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3932 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3934 C," --- ", xx_w,yy_w,zz_w
3937 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
3938 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
3940 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
3941 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
3943 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
3944 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
3945 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
3946 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
3947 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
3949 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
3950 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
3951 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
3952 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
3953 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
3955 dsc_i = 0.743d0+x(61)
3957 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
3958 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
3959 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
3960 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
3961 s1=(1+x(63))/(0.1d0 + dscp1)
3962 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
3963 s2=(1+x(65))/(0.1d0 + dscp2)
3964 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
3965 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
3966 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
3967 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
3969 c & dscp1,dscp2,sumene
3970 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3971 escloc = escloc + sumene
3972 c write (2,*) "escloc",escloc
3973 if (.not. calc_grad) goto 1
3976 C This section to check the numerical derivatives of the energy of ith side
3977 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
3978 C #define DEBUG in the code to turn it on.
3980 write (2,*) "sumene =",sumene
3984 write (2,*) xx,yy,zz
3985 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3986 de_dxx_num=(sumenep-sumene)/aincr
3988 write (2,*) "xx+ sumene from enesc=",sumenep
3991 write (2,*) xx,yy,zz
3992 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3993 de_dyy_num=(sumenep-sumene)/aincr
3995 write (2,*) "yy+ sumene from enesc=",sumenep
3998 write (2,*) xx,yy,zz
3999 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4000 de_dzz_num=(sumenep-sumene)/aincr
4002 write (2,*) "zz+ sumene from enesc=",sumenep
4003 costsave=cost2tab(i+1)
4004 sintsave=sint2tab(i+1)
4005 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
4006 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
4007 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
4008 de_dt_num=(sumenep-sumene)/aincr
4009 write (2,*) " t+ sumene from enesc=",sumenep
4010 cost2tab(i+1)=costsave
4011 sint2tab(i+1)=sintsave
4012 C End of diagnostics section.
4015 C Compute the gradient of esc
4017 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
4018 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
4019 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
4020 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
4021 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
4022 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
4023 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
4024 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
4025 pom1=(sumene3*sint2tab(i+1)+sumene1)
4026 & *(pom_s1/dscp1+pom_s16*dscp1**4)
4027 pom2=(sumene4*cost2tab(i+1)+sumene2)
4028 & *(pom_s2/dscp2+pom_s26*dscp2**4)
4029 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4030 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4031 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4033 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4034 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4035 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4037 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4038 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4039 & +(pom1+pom2)*pom_dx
4041 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4044 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4045 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4046 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4048 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4049 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4050 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4051 & +x(59)*zz**2 +x(60)*xx*zz
4052 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4053 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4054 & +(pom1-pom2)*pom_dy
4056 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4059 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4060 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4061 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4062 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
4063 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
4064 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4065 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4066 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
4068 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4071 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4072 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4073 & +pom1*pom_dt1+pom2*pom_dt2
4075 write(2,*), "de_dt = ", de_dt,de_dt_num
4079 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4080 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4081 cosfac2xx=cosfac2*xx
4082 sinfac2yy=sinfac2*yy
4084 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4086 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4088 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4089 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4090 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4091 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4092 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4093 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4094 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4095 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4096 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4097 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4101 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
4102 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
4105 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4106 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4107 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4109 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4110 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4114 dXX_Ctab(k,i)=dXX_Ci(k)
4115 dXX_C1tab(k,i)=dXX_Ci1(k)
4116 dYY_Ctab(k,i)=dYY_Ci(k)
4117 dYY_C1tab(k,i)=dYY_Ci1(k)
4118 dZZ_Ctab(k,i)=dZZ_Ci(k)
4119 dZZ_C1tab(k,i)=dZZ_Ci1(k)
4120 dXX_XYZtab(k,i)=dXX_XYZ(k)
4121 dYY_XYZtab(k,i)=dYY_XYZ(k)
4122 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4126 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4127 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4128 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4129 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
4130 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4132 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4133 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4134 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4135 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4136 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4137 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4138 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
4139 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4141 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4142 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4144 C to check gradient call subroutine check_grad
4151 c------------------------------------------------------------------------------
4152 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4154 C This procedure calculates two-body contact function g(rij) and its derivative:
4157 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
4160 C where x=(rij-r0ij)/delta
4162 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4165 double precision rij,r0ij,eps0ij,fcont,fprimcont
4166 double precision x,x2,x4,delta
4170 if (x.lt.-1.0D0) then
4173 else if (x.le.1.0D0) then
4176 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4177 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4184 c------------------------------------------------------------------------------
4185 subroutine splinthet(theti,delta,ss,ssder)
4186 implicit real*8 (a-h,o-z)
4187 include 'DIMENSIONS'
4188 include 'sizesclu.dat'
4189 include 'COMMON.VAR'
4190 include 'COMMON.GEO'
4193 if (theti.gt.pipol) then
4194 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4196 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4201 c------------------------------------------------------------------------------
4202 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4204 double precision x,x0,delta,f0,f1,fprim0,f,fprim
4205 double precision ksi,ksi2,ksi3,a1,a2,a3
4206 a1=fprim0*delta/(f1-f0)
4212 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4213 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4216 c------------------------------------------------------------------------------
4217 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4219 double precision x,x0,delta,f0x,f1x,fprim0x,fx
4220 double precision ksi,ksi2,ksi3,a1,a2,a3
4225 a2=3*(f1x-f0x)-2*fprim0x*delta
4226 a3=fprim0x*delta-2*(f1x-f0x)
4227 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4230 C-----------------------------------------------------------------------------
4232 C-----------------------------------------------------------------------------
4233 subroutine etor(etors,edihcnstr,fact)
4234 implicit real*8 (a-h,o-z)
4235 include 'DIMENSIONS'
4236 include 'sizesclu.dat'
4237 include 'COMMON.VAR'
4238 include 'COMMON.GEO'
4239 include 'COMMON.LOCAL'
4240 include 'COMMON.TORSION'
4241 include 'COMMON.INTERACT'
4242 include 'COMMON.DERIV'
4243 include 'COMMON.CHAIN'
4244 include 'COMMON.NAMES'
4245 include 'COMMON.IOUNITS'
4246 include 'COMMON.FFIELD'
4247 include 'COMMON.TORCNSTR'
4249 C Set lprn=.true. for debugging
4253 do i=iphi_start,iphi_end
4254 if (itype(i-2).eq.21 .or. itype(i-1).eq.21
4255 & .or. itype(i).eq.21) cycle
4256 itori=itortyp(itype(i-2))
4257 itori1=itortyp(itype(i-1))
4260 C Proline-Proline pair is a special case...
4261 if (itori.eq.3 .and. itori1.eq.3) then
4262 if (phii.gt.-dwapi3) then
4264 fac=1.0D0/(1.0D0-cosphi)
4265 etorsi=v1(1,3,3)*fac
4266 etorsi=etorsi+etorsi
4267 etors=etors+etorsi-v1(1,3,3)
4268 gloci=gloci-3*fac*etorsi*dsin(3*phii)
4271 v1ij=v1(j+1,itori,itori1)
4272 v2ij=v2(j+1,itori,itori1)
4275 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4276 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4280 v1ij=v1(j,itori,itori1)
4281 v2ij=v2(j,itori,itori1)
4284 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4285 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4289 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4290 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4291 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4292 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4293 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4295 ! 6/20/98 - dihedral angle constraints
4298 itori=idih_constr(i)
4301 if (difi.gt.drange(i)) then
4303 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4304 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4305 else if (difi.lt.-drange(i)) then
4307 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4308 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4310 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4311 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4313 ! write (iout,*) 'edihcnstr',edihcnstr
4316 c------------------------------------------------------------------------------
4318 subroutine etor(etors,edihcnstr,fact)
4319 implicit real*8 (a-h,o-z)
4320 include 'DIMENSIONS'
4321 include 'sizesclu.dat'
4322 include 'COMMON.VAR'
4323 include 'COMMON.GEO'
4324 include 'COMMON.LOCAL'
4325 include 'COMMON.TORSION'
4326 include 'COMMON.INTERACT'
4327 include 'COMMON.DERIV'
4328 include 'COMMON.CHAIN'
4329 include 'COMMON.NAMES'
4330 include 'COMMON.IOUNITS'
4331 include 'COMMON.FFIELD'
4332 include 'COMMON.TORCNSTR'
4334 C Set lprn=.true. for debugging
4338 do i=iphi_start,iphi_end
4339 if (itype(i-2).eq.21 .or. itype(i-1).eq.21
4340 & .or. itype(i).eq.21) cycle
4341 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4342 if (iabs(itype(i)).eq.20) then
4347 itori=itortyp(itype(i-2))
4348 itori1=itortyp(itype(i-1))
4351 C Regular cosine and sine terms
4352 do j=1,nterm(itori,itori1,iblock)
4353 v1ij=v1(j,itori,itori1,iblock)
4354 v2ij=v2(j,itori,itori1,iblock)
4357 etors=etors+v1ij*cosphi+v2ij*sinphi
4358 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4362 C E = SUM ----------------------------------- - v1
4363 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4365 cosphi=dcos(0.5d0*phii)
4366 sinphi=dsin(0.5d0*phii)
4367 do j=1,nlor(itori,itori1,iblock)
4368 vl1ij=vlor1(j,itori,itori1)
4369 vl2ij=vlor2(j,itori,itori1)
4370 vl3ij=vlor3(j,itori,itori1)
4371 pom=vl2ij*cosphi+vl3ij*sinphi
4372 pom1=1.0d0/(pom*pom+1.0d0)
4373 etors=etors+vl1ij*pom1
4375 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4377 C Subtract the constant term
4378 etors=etors-v0(itori,itori1,iblock)
4380 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4381 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4382 & (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
4383 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4384 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4387 ! 6/20/98 - dihedral angle constraints
4390 itori=idih_constr(i)
4392 difi=pinorm(phii-phi0(i))
4394 if (difi.gt.drange(i)) then
4396 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4397 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4398 edihi=0.25d0*ftors*difi**4
4399 else if (difi.lt.-drange(i)) then
4401 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4402 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4403 edihi=0.25d0*ftors*difi**4
4407 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4409 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4410 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4412 ! write (iout,*) 'edihcnstr',edihcnstr
4415 c----------------------------------------------------------------------------
4416 subroutine etor_d(etors_d,fact2)
4417 C 6/23/01 Compute double torsional energy
4418 implicit real*8 (a-h,o-z)
4419 include 'DIMENSIONS'
4420 include 'sizesclu.dat'
4421 include 'COMMON.VAR'
4422 include 'COMMON.GEO'
4423 include 'COMMON.LOCAL'
4424 include 'COMMON.TORSION'
4425 include 'COMMON.INTERACT'
4426 include 'COMMON.DERIV'
4427 include 'COMMON.CHAIN'
4428 include 'COMMON.NAMES'
4429 include 'COMMON.IOUNITS'
4430 include 'COMMON.FFIELD'
4431 include 'COMMON.TORCNSTR'
4433 C Set lprn=.true. for debugging
4437 do i=iphi_start,iphi_end-1
4438 if (itype(i-2).eq.21 .or. itype(i-1).eq.21
4439 & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
4440 if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4442 itori=itortyp(itype(i-2))
4443 itori1=itortyp(itype(i-1))
4444 itori2=itortyp(itype(i))
4450 if (iabs(itype(i+1)).eq.20) iblock=2
4451 C Regular cosine and sine terms
4452 do j=1,ntermd_1(itori,itori1,itori2,iblock)
4453 v1cij=v1c(1,j,itori,itori1,itori2,iblock)
4454 v1sij=v1s(1,j,itori,itori1,itori2,iblock)
4455 v2cij=v1c(2,j,itori,itori1,itori2,iblock)
4456 v2sij=v1s(2,j,itori,itori1,itori2,iblock)
4457 cosphi1=dcos(j*phii)
4458 sinphi1=dsin(j*phii)
4459 cosphi2=dcos(j*phii1)
4460 sinphi2=dsin(j*phii1)
4461 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4462 & v2cij*cosphi2+v2sij*sinphi2
4463 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4464 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4466 do k=2,ntermd_2(itori,itori1,itori2,iblock)
4468 v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
4469 v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
4470 v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
4471 v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
4472 cosphi1p2=dcos(l*phii+(k-l)*phii1)
4473 cosphi1m2=dcos(l*phii-(k-l)*phii1)
4474 sinphi1p2=dsin(l*phii+(k-l)*phii1)
4475 sinphi1m2=dsin(l*phii-(k-l)*phii1)
4476 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4477 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
4478 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4479 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4480 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4481 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4484 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4485 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4491 c------------------------------------------------------------------------------
4492 subroutine eback_sc_corr(esccor)
4493 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4494 c conformational states; temporarily implemented as differences
4495 c between UNRES torsional potentials (dependent on three types of
4496 c residues) and the torsional potentials dependent on all 20 types
4497 c of residues computed from AM1 energy surfaces of terminally-blocked
4498 c amino-acid residues.
4499 implicit real*8 (a-h,o-z)
4500 include 'DIMENSIONS'
4501 include 'sizesclu.dat'
4502 include 'COMMON.VAR'
4503 include 'COMMON.GEO'
4504 include 'COMMON.LOCAL'
4505 include 'COMMON.TORSION'
4506 include 'COMMON.SCCOR'
4507 include 'COMMON.INTERACT'
4508 include 'COMMON.DERIV'
4509 include 'COMMON.CHAIN'
4510 include 'COMMON.NAMES'
4511 include 'COMMON.IOUNITS'
4512 include 'COMMON.FFIELD'
4513 include 'COMMON.CONTROL'
4515 C Set lprn=.true. for debugging
4518 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
4520 do i=iphi_start,iphi_end
4521 if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
4528 v1ij=v1sccor(j,itori,itori1)
4529 v2ij=v2sccor(j,itori,itori1)
4532 esccor=esccor+v1ij*cosphi+v2ij*sinphi
4533 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4536 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4537 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4538 & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
4539 gsccor_loc(i-3)=gloci
4543 c------------------------------------------------------------------------------
4544 subroutine multibody(ecorr)
4545 C This subroutine calculates multi-body contributions to energy following
4546 C the idea of Skolnick et al. If side chains I and J make a contact and
4547 C at the same time side chains I+1 and J+1 make a contact, an extra
4548 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4549 implicit real*8 (a-h,o-z)
4550 include 'DIMENSIONS'
4551 include 'COMMON.IOUNITS'
4552 include 'COMMON.DERIV'
4553 include 'COMMON.INTERACT'
4554 include 'COMMON.CONTACTS'
4555 double precision gx(3),gx1(3)
4558 C Set lprn=.true. for debugging
4562 write (iout,'(a)') 'Contact function values:'
4564 write (iout,'(i2,20(1x,i2,f10.5))')
4565 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4580 num_conti=num_cont(i)
4581 num_conti1=num_cont(i1)
4586 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4587 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4588 cd & ' ishift=',ishift
4589 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4590 C The system gains extra energy.
4591 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4592 endif ! j1==j+-ishift
4601 c------------------------------------------------------------------------------
4602 double precision function esccorr(i,j,k,l,jj,kk)
4603 implicit real*8 (a-h,o-z)
4604 include 'DIMENSIONS'
4605 include 'COMMON.IOUNITS'
4606 include 'COMMON.DERIV'
4607 include 'COMMON.INTERACT'
4608 include 'COMMON.CONTACTS'
4609 double precision gx(3),gx1(3)
4614 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4615 C Calculate the multi-body contribution to energy.
4616 C Calculate multi-body contributions to the gradient.
4617 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4618 cd & k,l,(gacont(m,kk,k),m=1,3)
4620 gx(m) =ekl*gacont(m,jj,i)
4621 gx1(m)=eij*gacont(m,kk,k)
4622 gradxorr(m,i)=gradxorr(m,i)-gx(m)
4623 gradxorr(m,j)=gradxorr(m,j)+gx(m)
4624 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4625 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4629 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4634 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4640 c------------------------------------------------------------------------------
4642 subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4643 implicit real*8 (a-h,o-z)
4644 include 'DIMENSIONS'
4645 integer dimen1,dimen2,atom,indx
4646 double precision buffer(dimen1,dimen2)
4647 double precision zapas
4648 common /contacts_hb/ zapas(3,20,maxres,7),
4649 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4650 & num_cont_hb(maxres),jcont_hb(20,maxres)
4651 num_kont=num_cont_hb(atom)
4655 buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4658 buffer(i,indx+22)=facont_hb(i,atom)
4659 buffer(i,indx+23)=ees0p(i,atom)
4660 buffer(i,indx+24)=ees0m(i,atom)
4661 buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4663 buffer(1,indx+26)=dfloat(num_kont)
4666 c------------------------------------------------------------------------------
4667 subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4668 implicit real*8 (a-h,o-z)
4669 include 'DIMENSIONS'
4670 integer dimen1,dimen2,atom,indx
4671 double precision buffer(dimen1,dimen2)
4672 double precision zapas
4673 common /contacts_hb/ zapas(3,20,maxres,7),
4674 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4675 & num_cont_hb(maxres),jcont_hb(20,maxres)
4676 num_kont=buffer(1,indx+26)
4677 num_kont_old=num_cont_hb(atom)
4678 num_cont_hb(atom)=num_kont+num_kont_old
4683 zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4686 facont_hb(ii,atom)=buffer(i,indx+22)
4687 ees0p(ii,atom)=buffer(i,indx+23)
4688 ees0m(ii,atom)=buffer(i,indx+24)
4689 jcont_hb(ii,atom)=buffer(i,indx+25)
4693 c------------------------------------------------------------------------------
4695 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4696 C This subroutine calculates multi-body contributions to hydrogen-bonding
4697 implicit real*8 (a-h,o-z)
4698 include 'DIMENSIONS'
4699 include 'sizesclu.dat'
4700 include 'COMMON.IOUNITS'
4702 include 'COMMON.INFO'
4704 include 'COMMON.FFIELD'
4705 include 'COMMON.DERIV'
4706 include 'COMMON.INTERACT'
4707 include 'COMMON.CONTACTS'
4709 parameter (max_cont=maxconts)
4710 parameter (max_dim=2*(8*3+2))
4711 parameter (msglen1=max_cont*max_dim*4)
4712 parameter (msglen2=2*msglen1)
4713 integer source,CorrelType,CorrelID,Error
4714 double precision buffer(max_cont,max_dim)
4716 double precision gx(3),gx1(3)
4719 C Set lprn=.true. for debugging
4724 if (fgProcs.le.1) goto 30
4726 write (iout,'(a)') 'Contact function values:'
4728 write (iout,'(2i3,50(1x,i2,f5.2))')
4729 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4730 & j=1,num_cont_hb(i))
4733 C Caution! Following code assumes that electrostatic interactions concerning
4734 C a given atom are split among at most two processors!
4744 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4747 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4748 if (MyRank.gt.0) then
4749 C Send correlation contributions to the preceding processor
4751 nn=num_cont_hb(iatel_s)
4752 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4753 cd write (iout,*) 'The BUFFER array:'
4755 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4757 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4759 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4760 C Clear the contacts of the atom passed to the neighboring processor
4761 nn=num_cont_hb(iatel_s+1)
4763 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4765 num_cont_hb(iatel_s)=0
4767 cd write (iout,*) 'Processor ',MyID,MyRank,
4768 cd & ' is sending correlation contribution to processor',MyID-1,
4769 cd & ' msglen=',msglen
4770 cd write (*,*) 'Processor ',MyID,MyRank,
4771 cd & ' is sending correlation contribution to processor',MyID-1,
4772 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4773 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4774 cd write (iout,*) 'Processor ',MyID,
4775 cd & ' has sent correlation contribution to processor',MyID-1,
4776 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4777 cd write (*,*) 'Processor ',MyID,
4778 cd & ' has sent correlation contribution to processor',MyID-1,
4779 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4781 endif ! (MyRank.gt.0)
4785 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4786 if (MyRank.lt.fgProcs-1) then
4787 C Receive correlation contributions from the next processor
4789 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4790 cd write (iout,*) 'Processor',MyID,
4791 cd & ' is receiving correlation contribution from processor',MyID+1,
4792 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4793 cd write (*,*) 'Processor',MyID,
4794 cd & ' is receiving correlation contribution from processor',MyID+1,
4795 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4797 do while (nbytes.le.0)
4798 call mp_probe(MyID+1,CorrelType,nbytes)
4800 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4801 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4802 cd write (iout,*) 'Processor',MyID,
4803 cd & ' has received correlation contribution from processor',MyID+1,
4804 cd & ' msglen=',msglen,' nbytes=',nbytes
4805 cd write (iout,*) 'The received BUFFER array:'
4807 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4809 if (msglen.eq.msglen1) then
4810 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4811 else if (msglen.eq.msglen2) then
4812 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4813 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4816 & 'ERROR!!!! message length changed while processing correlations.'
4818 & 'ERROR!!!! message length changed while processing correlations.'
4819 call mp_stopall(Error)
4820 endif ! msglen.eq.msglen1
4821 endif ! MyRank.lt.fgProcs-1
4828 write (iout,'(a)') 'Contact function values:'
4830 write (iout,'(2i3,50(1x,i2,f5.2))')
4831 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4832 & j=1,num_cont_hb(i))
4836 C Remove the loop below after debugging !!!
4843 C Calculate the local-electrostatic correlation terms
4844 do i=iatel_s,iatel_e+1
4846 num_conti=num_cont_hb(i)
4847 num_conti1=num_cont_hb(i+1)
4852 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4853 c & ' jj=',jj,' kk=',kk
4854 if (j1.eq.j+1 .or. j1.eq.j-1) then
4855 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4856 C The system gains extra energy.
4857 ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4859 else if (j1.eq.j) then
4860 C Contacts I-J and I-(J+1) occur simultaneously.
4861 C The system loses extra energy.
4862 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4867 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4868 c & ' jj=',jj,' kk=',kk
4870 C Contacts I-J and (I+1)-J occur simultaneously.
4871 C The system loses extra energy.
4872 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4879 c------------------------------------------------------------------------------
4880 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4882 C This subroutine calculates multi-body contributions to hydrogen-bonding
4883 implicit real*8 (a-h,o-z)
4884 include 'DIMENSIONS'
4885 include 'sizesclu.dat'
4886 include 'COMMON.IOUNITS'
4888 include 'COMMON.INFO'
4890 include 'COMMON.FFIELD'
4891 include 'COMMON.DERIV'
4892 include 'COMMON.INTERACT'
4893 include 'COMMON.CONTACTS'
4895 parameter (max_cont=maxconts)
4896 parameter (max_dim=2*(8*3+2))
4897 parameter (msglen1=max_cont*max_dim*4)
4898 parameter (msglen2=2*msglen1)
4899 integer source,CorrelType,CorrelID,Error
4900 double precision buffer(max_cont,max_dim)
4902 double precision gx(3),gx1(3)
4905 C Set lprn=.true. for debugging
4911 if (fgProcs.le.1) goto 30
4913 write (iout,'(a)') 'Contact function values:'
4915 write (iout,'(2i3,50(1x,i2,f5.2))')
4916 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4917 & j=1,num_cont_hb(i))
4920 C Caution! Following code assumes that electrostatic interactions concerning
4921 C a given atom are split among at most two processors!
4931 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4934 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4935 if (MyRank.gt.0) then
4936 C Send correlation contributions to the preceding processor
4938 nn=num_cont_hb(iatel_s)
4939 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4940 cd write (iout,*) 'The BUFFER array:'
4942 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4944 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4946 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4947 C Clear the contacts of the atom passed to the neighboring processor
4948 nn=num_cont_hb(iatel_s+1)
4950 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4952 num_cont_hb(iatel_s)=0
4954 cd write (iout,*) 'Processor ',MyID,MyRank,
4955 cd & ' is sending correlation contribution to processor',MyID-1,
4956 cd & ' msglen=',msglen
4957 cd write (*,*) 'Processor ',MyID,MyRank,
4958 cd & ' is sending correlation contribution to processor',MyID-1,
4959 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4960 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4961 cd write (iout,*) 'Processor ',MyID,
4962 cd & ' has sent correlation contribution to processor',MyID-1,
4963 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4964 cd write (*,*) 'Processor ',MyID,
4965 cd & ' has sent correlation contribution to processor',MyID-1,
4966 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4968 endif ! (MyRank.gt.0)
4972 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4973 if (MyRank.lt.fgProcs-1) then
4974 C Receive correlation contributions from the next processor
4976 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4977 cd write (iout,*) 'Processor',MyID,
4978 cd & ' is receiving correlation contribution from processor',MyID+1,
4979 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4980 cd write (*,*) 'Processor',MyID,
4981 cd & ' is receiving correlation contribution from processor',MyID+1,
4982 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4984 do while (nbytes.le.0)
4985 call mp_probe(MyID+1,CorrelType,nbytes)
4987 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4988 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4989 cd write (iout,*) 'Processor',MyID,
4990 cd & ' has received correlation contribution from processor',MyID+1,
4991 cd & ' msglen=',msglen,' nbytes=',nbytes
4992 cd write (iout,*) 'The received BUFFER array:'
4994 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4996 if (msglen.eq.msglen1) then
4997 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4998 else if (msglen.eq.msglen2) then
4999 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
5000 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
5003 & 'ERROR!!!! message length changed while processing correlations.'
5005 & 'ERROR!!!! message length changed while processing correlations.'
5006 call mp_stopall(Error)
5007 endif ! msglen.eq.msglen1
5008 endif ! MyRank.lt.fgProcs-1
5015 write (iout,'(a)') 'Contact function values:'
5017 write (iout,'(2i3,50(1x,i2,f5.2))')
5018 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
5019 & j=1,num_cont_hb(i))
5025 C Remove the loop below after debugging !!!
5032 C Calculate the dipole-dipole interaction energies
5033 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5034 do i=iatel_s,iatel_e+1
5035 num_conti=num_cont_hb(i)
5042 C Calculate the local-electrostatic correlation terms
5043 do i=iatel_s,iatel_e+1
5045 num_conti=num_cont_hb(i)
5046 num_conti1=num_cont_hb(i+1)
5051 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5052 c & ' jj=',jj,' kk=',kk
5053 if (j1.eq.j+1 .or. j1.eq.j-1) then
5054 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5055 C The system gains extra energy.
5057 sqd1=dsqrt(d_cont(jj,i))
5058 sqd2=dsqrt(d_cont(kk,i1))
5059 sred_geom = sqd1*sqd2
5060 IF (sred_geom.lt.cutoff_corr) THEN
5061 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5063 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5064 c & ' jj=',jj,' kk=',kk
5065 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5066 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5068 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5069 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5072 cd write (iout,*) 'sred_geom=',sred_geom,
5073 cd & ' ekont=',ekont,' fprim=',fprimcont
5074 call calc_eello(i,j,i+1,j1,jj,kk)
5075 if (wcorr4.gt.0.0d0)
5076 & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5077 if (wcorr5.gt.0.0d0)
5078 & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5079 c print *,"wcorr5",ecorr5
5080 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5081 cd write(2,*)'ijkl',i,j,i+1,j1
5082 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5083 & .or. wturn6.eq.0.0d0))then
5084 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5085 ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5086 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5087 cd & 'ecorr6=',ecorr6
5088 cd write (iout,'(4e15.5)') sred_geom,
5089 cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
5090 cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
5091 cd & dabs(eello6(i,j,i+1,j1,jj,kk))
5092 else if (wturn6.gt.0.0d0
5093 & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5094 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5095 eturn6=eturn6+eello_turn6(i,jj,kk)
5096 cd write (2,*) 'multibody_eello:eturn6',eturn6
5100 else if (j1.eq.j) then
5101 C Contacts I-J and I-(J+1) occur simultaneously.
5102 C The system loses extra energy.
5103 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5108 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5109 c & ' jj=',jj,' kk=',kk
5111 C Contacts I-J and (I+1)-J occur simultaneously.
5112 C The system loses extra energy.
5113 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5120 c------------------------------------------------------------------------------
5121 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5122 implicit real*8 (a-h,o-z)
5123 include 'DIMENSIONS'
5124 include 'COMMON.IOUNITS'
5125 include 'COMMON.DERIV'
5126 include 'COMMON.INTERACT'
5127 include 'COMMON.CONTACTS'
5128 double precision gx(3),gx1(3)
5138 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5139 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5140 C Following 4 lines for diagnostics.
5145 c write (iout,*)'Contacts have occurred for peptide groups',i,j,
5147 c write (iout,*)'Contacts have occurred for peptide groups',
5148 c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5149 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5150 C Calculate the multi-body contribution to energy.
5151 ecorr=ecorr+ekont*ees
5153 C Calculate multi-body contributions to the gradient.
5155 ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5156 gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5157 & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5158 & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5159 gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5160 & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5161 & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5162 ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5163 gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5164 & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5165 & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5166 gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5167 & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5168 & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5172 gradcorr(ll,m)=gradcorr(ll,m)+
5173 & ees*ekl*gacont_hbr(ll,jj,i)-
5174 & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5175 & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5180 gradcorr(ll,m)=gradcorr(ll,m)+
5181 & ees*eij*gacont_hbr(ll,kk,k)-
5182 & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5183 & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5190 C---------------------------------------------------------------------------
5191 subroutine dipole(i,j,jj)
5192 implicit real*8 (a-h,o-z)
5193 include 'DIMENSIONS'
5194 include 'sizesclu.dat'
5195 include 'COMMON.IOUNITS'
5196 include 'COMMON.CHAIN'
5197 include 'COMMON.FFIELD'
5198 include 'COMMON.DERIV'
5199 include 'COMMON.INTERACT'
5200 include 'COMMON.CONTACTS'
5201 include 'COMMON.TORSION'
5202 include 'COMMON.VAR'
5203 include 'COMMON.GEO'
5204 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5206 iti1 = itortyp(itype(i+1))
5207 if (j.lt.nres-1) then
5208 itj1 = itortyp(itype(j+1))
5213 dipi(iii,1)=Ub2(iii,i)
5214 dipderi(iii)=Ub2der(iii,i)
5215 dipi(iii,2)=b1(iii,iti1)
5216 dipj(iii,1)=Ub2(iii,j)
5217 dipderj(iii)=Ub2der(iii,j)
5218 dipj(iii,2)=b1(iii,itj1)
5222 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5225 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5228 if (.not.calc_grad) return
5233 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5237 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5242 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5243 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5245 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5247 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5249 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5253 C---------------------------------------------------------------------------
5254 subroutine calc_eello(i,j,k,l,jj,kk)
5256 C This subroutine computes matrices and vectors needed to calculate
5257 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5259 implicit real*8 (a-h,o-z)
5260 include 'DIMENSIONS'
5261 include 'sizesclu.dat'
5262 include 'COMMON.IOUNITS'
5263 include 'COMMON.CHAIN'
5264 include 'COMMON.DERIV'
5265 include 'COMMON.INTERACT'
5266 include 'COMMON.CONTACTS'
5267 include 'COMMON.TORSION'
5268 include 'COMMON.VAR'
5269 include 'COMMON.GEO'
5270 include 'COMMON.FFIELD'
5271 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5272 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5275 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5276 cd & ' jj=',jj,' kk=',kk
5277 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5280 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5281 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5284 call transpose2(aa1(1,1),aa1t(1,1))
5285 call transpose2(aa2(1,1),aa2t(1,1))
5288 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5289 & aa1tder(1,1,lll,kkk))
5290 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5291 & aa2tder(1,1,lll,kkk))
5295 C parallel orientation of the two CA-CA-CA frames.
5297 iti=itortyp(itype(i))
5301 itk1=itortyp(itype(k+1))
5302 itj=itortyp(itype(j))
5303 if (l.lt.nres-1) then
5304 itl1=itortyp(itype(l+1))
5308 C A1 kernel(j+1) A2T
5310 cd write (iout,'(3f10.5,5x,3f10.5)')
5311 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5313 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5314 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5315 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5316 C Following matrices are needed only for 6-th order cumulants
5317 IF (wcorr6.gt.0.0d0) THEN
5318 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5319 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5320 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5321 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5322 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5323 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5324 & ADtEAderx(1,1,1,1,1,1))
5326 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5327 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5328 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5329 & ADtEA1derx(1,1,1,1,1,1))
5331 C End 6-th order cumulants
5334 cd write (2,*) 'In calc_eello6'
5336 cd write (2,*) 'iii=',iii
5338 cd write (2,*) 'kkk=',kkk
5340 cd write (2,'(3(2f10.5),5x)')
5341 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5346 call transpose2(EUgder(1,1,k),auxmat(1,1))
5347 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5348 call transpose2(EUg(1,1,k),auxmat(1,1))
5349 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5350 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5354 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5355 & EAEAderx(1,1,lll,kkk,iii,1))
5359 C A1T kernel(i+1) A2
5360 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5361 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5362 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5363 C Following matrices are needed only for 6-th order cumulants
5364 IF (wcorr6.gt.0.0d0) THEN
5365 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5366 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5367 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5368 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5369 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
5370 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5371 & ADtEAderx(1,1,1,1,1,2))
5372 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5373 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5374 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5375 & ADtEA1derx(1,1,1,1,1,2))
5377 C End 6-th order cumulants
5378 call transpose2(EUgder(1,1,l),auxmat(1,1))
5379 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5380 call transpose2(EUg(1,1,l),auxmat(1,1))
5381 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5382 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5386 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5387 & EAEAderx(1,1,lll,kkk,iii,2))
5392 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5393 C They are needed only when the fifth- or the sixth-order cumulants are
5395 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5396 call transpose2(AEA(1,1,1),auxmat(1,1))
5397 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5398 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5399 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5400 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5401 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5402 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5403 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5404 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5405 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5406 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5407 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5408 call transpose2(AEA(1,1,2),auxmat(1,1))
5409 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5410 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5411 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5412 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5413 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5414 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5415 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5416 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5417 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5418 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5419 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5420 C Calculate the Cartesian derivatives of the vectors.
5424 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5425 call matvec2(auxmat(1,1),b1(1,iti),
5426 & AEAb1derx(1,lll,kkk,iii,1,1))
5427 call matvec2(auxmat(1,1),Ub2(1,i),
5428 & AEAb2derx(1,lll,kkk,iii,1,1))
5429 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5430 & AEAb1derx(1,lll,kkk,iii,2,1))
5431 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5432 & AEAb2derx(1,lll,kkk,iii,2,1))
5433 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5434 call matvec2(auxmat(1,1),b1(1,itj),
5435 & AEAb1derx(1,lll,kkk,iii,1,2))
5436 call matvec2(auxmat(1,1),Ub2(1,j),
5437 & AEAb2derx(1,lll,kkk,iii,1,2))
5438 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5439 & AEAb1derx(1,lll,kkk,iii,2,2))
5440 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5441 & AEAb2derx(1,lll,kkk,iii,2,2))
5448 C Antiparallel orientation of the two CA-CA-CA frames.
5450 iti=itortyp(itype(i))
5454 itk1=itortyp(itype(k+1))
5455 itl=itortyp(itype(l))
5456 itj=itortyp(itype(j))
5457 if (j.lt.nres-1) then
5458 itj1=itortyp(itype(j+1))
5462 C A2 kernel(j-1)T A1T
5463 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5464 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5465 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5466 C Following matrices are needed only for 6-th order cumulants
5467 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5468 & j.eq.i+4 .and. l.eq.i+3)) THEN
5469 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5470 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5471 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5472 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5473 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5474 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5475 & ADtEAderx(1,1,1,1,1,1))
5476 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5477 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5478 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5479 & ADtEA1derx(1,1,1,1,1,1))
5481 C End 6-th order cumulants
5482 call transpose2(EUgder(1,1,k),auxmat(1,1))
5483 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5484 call transpose2(EUg(1,1,k),auxmat(1,1))
5485 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5486 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5490 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5491 & EAEAderx(1,1,lll,kkk,iii,1))
5495 C A2T kernel(i+1)T A1
5496 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5497 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5498 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5499 C Following matrices are needed only for 6-th order cumulants
5500 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5501 & j.eq.i+4 .and. l.eq.i+3)) THEN
5502 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5503 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5504 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5505 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5506 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
5507 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5508 & ADtEAderx(1,1,1,1,1,2))
5509 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5510 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5511 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5512 & ADtEA1derx(1,1,1,1,1,2))
5514 C End 6-th order cumulants
5515 call transpose2(EUgder(1,1,j),auxmat(1,1))
5516 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5517 call transpose2(EUg(1,1,j),auxmat(1,1))
5518 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5519 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5523 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5524 & EAEAderx(1,1,lll,kkk,iii,2))
5529 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5530 C They are needed only when the fifth- or the sixth-order cumulants are
5532 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5533 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5534 call transpose2(AEA(1,1,1),auxmat(1,1))
5535 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5536 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5537 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5538 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5539 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5540 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5541 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5542 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5543 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5544 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5545 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5546 call transpose2(AEA(1,1,2),auxmat(1,1))
5547 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5548 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5549 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5550 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5551 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5552 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5553 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5554 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5555 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5556 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5557 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5558 C Calculate the Cartesian derivatives of the vectors.
5562 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5563 call matvec2(auxmat(1,1),b1(1,iti),
5564 & AEAb1derx(1,lll,kkk,iii,1,1))
5565 call matvec2(auxmat(1,1),Ub2(1,i),
5566 & AEAb2derx(1,lll,kkk,iii,1,1))
5567 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5568 & AEAb1derx(1,lll,kkk,iii,2,1))
5569 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5570 & AEAb2derx(1,lll,kkk,iii,2,1))
5571 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5572 call matvec2(auxmat(1,1),b1(1,itl),
5573 & AEAb1derx(1,lll,kkk,iii,1,2))
5574 call matvec2(auxmat(1,1),Ub2(1,l),
5575 & AEAb2derx(1,lll,kkk,iii,1,2))
5576 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5577 & AEAb1derx(1,lll,kkk,iii,2,2))
5578 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5579 & AEAb2derx(1,lll,kkk,iii,2,2))
5588 C---------------------------------------------------------------------------
5589 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5590 & KK,KKderg,AKA,AKAderg,AKAderx)
5594 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5595 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5596 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5601 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5603 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5606 cd if (lprn) write (2,*) 'In kernel'
5608 cd if (lprn) write (2,*) 'kkk=',kkk
5610 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5611 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5613 cd write (2,*) 'lll=',lll
5614 cd write (2,*) 'iii=1'
5616 cd write (2,'(3(2f10.5),5x)')
5617 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5620 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5621 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5623 cd write (2,*) 'lll=',lll
5624 cd write (2,*) 'iii=2'
5626 cd write (2,'(3(2f10.5),5x)')
5627 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5634 C---------------------------------------------------------------------------
5635 double precision function eello4(i,j,k,l,jj,kk)
5636 implicit real*8 (a-h,o-z)
5637 include 'DIMENSIONS'
5638 include 'sizesclu.dat'
5639 include 'COMMON.IOUNITS'
5640 include 'COMMON.CHAIN'
5641 include 'COMMON.DERIV'
5642 include 'COMMON.INTERACT'
5643 include 'COMMON.CONTACTS'
5644 include 'COMMON.TORSION'
5645 include 'COMMON.VAR'
5646 include 'COMMON.GEO'
5647 double precision pizda(2,2),ggg1(3),ggg2(3)
5648 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5652 cd print *,'eello4:',i,j,k,l,jj,kk
5653 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
5654 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
5655 cold eij=facont_hb(jj,i)
5656 cold ekl=facont_hb(kk,k)
5658 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5660 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5661 gcorr_loc(k-1)=gcorr_loc(k-1)
5662 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5664 gcorr_loc(l-1)=gcorr_loc(l-1)
5665 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5667 gcorr_loc(j-1)=gcorr_loc(j-1)
5668 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5673 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5674 & -EAEAderx(2,2,lll,kkk,iii,1)
5675 cd derx(lll,kkk,iii)=0.0d0
5679 cd gcorr_loc(l-1)=0.0d0
5680 cd gcorr_loc(j-1)=0.0d0
5681 cd gcorr_loc(k-1)=0.0d0
5683 cd write (iout,*)'Contacts have occurred for peptide groups',
5684 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
5685 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5686 if (j.lt.nres-1) then
5693 if (l.lt.nres-1) then
5701 cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5702 ggg1(ll)=eel4*g_contij(ll,1)
5703 ggg2(ll)=eel4*g_contij(ll,2)
5704 ghalf=0.5d0*ggg1(ll)
5706 gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5707 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5708 gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5709 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5710 cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5711 ghalf=0.5d0*ggg2(ll)
5713 gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5714 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5715 gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5716 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5721 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5722 gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5727 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5728 gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5734 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5739 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5743 cd write (2,*) iii,gcorr_loc(iii)
5747 cd write (2,*) 'ekont',ekont
5748 cd write (iout,*) 'eello4',ekont*eel4
5751 C---------------------------------------------------------------------------
5752 double precision function eello5(i,j,k,l,jj,kk)
5753 implicit real*8 (a-h,o-z)
5754 include 'DIMENSIONS'
5755 include 'sizesclu.dat'
5756 include 'COMMON.IOUNITS'
5757 include 'COMMON.CHAIN'
5758 include 'COMMON.DERIV'
5759 include 'COMMON.INTERACT'
5760 include 'COMMON.CONTACTS'
5761 include 'COMMON.TORSION'
5762 include 'COMMON.VAR'
5763 include 'COMMON.GEO'
5764 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5765 double precision ggg1(3),ggg2(3)
5766 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5771 C /l\ / \ \ / \ / \ / C
5772 C / \ / \ \ / \ / \ / C
5773 C j| o |l1 | o | o| o | | o |o C
5774 C \ |/k\| |/ \| / |/ \| |/ \| C
5775 C \i/ \ / \ / / \ / \ C
5777 C (I) (II) (III) (IV) C
5779 C eello5_1 eello5_2 eello5_3 eello5_4 C
5781 C Antiparallel chains C
5784 C /j\ / \ \ / \ / \ / C
5785 C / \ / \ \ / \ / \ / C
5786 C j1| o |l | o | o| o | | o |o C
5787 C \ |/k\| |/ \| / |/ \| |/ \| C
5788 C \i/ \ / \ / / \ / \ C
5790 C (I) (II) (III) (IV) C
5792 C eello5_1 eello5_2 eello5_3 eello5_4 C
5794 C o denotes a local interaction, vertical lines an electrostatic interaction. C
5796 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5797 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5802 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
5804 itk=itortyp(itype(k))
5805 itl=itortyp(itype(l))
5806 itj=itortyp(itype(j))
5811 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5812 cd & eel5_3_num,eel5_4_num)
5816 derx(lll,kkk,iii)=0.0d0
5820 cd eij=facont_hb(jj,i)
5821 cd ekl=facont_hb(kk,k)
5823 cd write (iout,*)'Contacts have occurred for peptide groups',
5824 cd & i,j,' fcont:',eij,' eij',' and ',k,l
5826 C Contribution from the graph I.
5827 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5828 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5829 call transpose2(EUg(1,1,k),auxmat(1,1))
5830 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5831 vv(1)=pizda(1,1)-pizda(2,2)
5832 vv(2)=pizda(1,2)+pizda(2,1)
5833 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5834 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5836 C Explicit gradient in virtual-dihedral angles.
5837 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5838 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5839 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5840 call transpose2(EUgder(1,1,k),auxmat1(1,1))
5841 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5842 vv(1)=pizda(1,1)-pizda(2,2)
5843 vv(2)=pizda(1,2)+pizda(2,1)
5844 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5845 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5846 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5847 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5848 vv(1)=pizda(1,1)-pizda(2,2)
5849 vv(2)=pizda(1,2)+pizda(2,1)
5851 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5852 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5853 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5855 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5856 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5857 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5859 C Cartesian gradient
5863 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5865 vv(1)=pizda(1,1)-pizda(2,2)
5866 vv(2)=pizda(1,2)+pizda(2,1)
5867 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5868 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5869 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5876 C Contribution from graph II
5877 call transpose2(EE(1,1,itk),auxmat(1,1))
5878 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5879 vv(1)=pizda(1,1)+pizda(2,2)
5880 vv(2)=pizda(2,1)-pizda(1,2)
5881 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5882 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5884 C Explicit gradient in virtual-dihedral angles.
5885 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5886 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5887 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5888 vv(1)=pizda(1,1)+pizda(2,2)
5889 vv(2)=pizda(2,1)-pizda(1,2)
5891 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5892 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5893 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5895 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5896 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5897 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5899 C Cartesian gradient
5903 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5905 vv(1)=pizda(1,1)+pizda(2,2)
5906 vv(2)=pizda(2,1)-pizda(1,2)
5907 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5908 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
5909 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5918 C Parallel orientation
5919 C Contribution from graph III
5920 call transpose2(EUg(1,1,l),auxmat(1,1))
5921 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
5922 vv(1)=pizda(1,1)-pizda(2,2)
5923 vv(2)=pizda(1,2)+pizda(2,1)
5924 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
5925 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
5927 C Explicit gradient in virtual-dihedral angles.
5928 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5929 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
5930 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
5931 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
5932 vv(1)=pizda(1,1)-pizda(2,2)
5933 vv(2)=pizda(1,2)+pizda(2,1)
5934 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5935 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
5936 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
5937 call transpose2(EUgder(1,1,l),auxmat1(1,1))
5938 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
5939 vv(1)=pizda(1,1)-pizda(2,2)
5940 vv(2)=pizda(1,2)+pizda(2,1)
5941 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5942 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
5943 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
5944 C Cartesian gradient
5948 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
5950 vv(1)=pizda(1,1)-pizda(2,2)
5951 vv(2)=pizda(1,2)+pizda(2,1)
5952 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5953 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
5954 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
5960 C Contribution from graph IV
5962 call transpose2(EE(1,1,itl),auxmat(1,1))
5963 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
5964 vv(1)=pizda(1,1)+pizda(2,2)
5965 vv(2)=pizda(2,1)-pizda(1,2)
5966 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
5967 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
5969 C Explicit gradient in virtual-dihedral angles.
5970 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5971 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
5972 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
5973 vv(1)=pizda(1,1)+pizda(2,2)
5974 vv(2)=pizda(2,1)-pizda(1,2)
5975 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5976 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
5977 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
5978 C Cartesian gradient
5982 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5984 vv(1)=pizda(1,1)+pizda(2,2)
5985 vv(2)=pizda(2,1)-pizda(1,2)
5986 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5987 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
5988 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
5994 C Antiparallel orientation
5995 C Contribution from graph III
5997 call transpose2(EUg(1,1,j),auxmat(1,1))
5998 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
5999 vv(1)=pizda(1,1)-pizda(2,2)
6000 vv(2)=pizda(1,2)+pizda(2,1)
6001 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
6002 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6004 C Explicit gradient in virtual-dihedral angles.
6005 g_corr5_loc(l-1)=g_corr5_loc(l-1)
6006 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
6007 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
6008 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
6009 vv(1)=pizda(1,1)-pizda(2,2)
6010 vv(2)=pizda(1,2)+pizda(2,1)
6011 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6012 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
6013 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6014 call transpose2(EUgder(1,1,j),auxmat1(1,1))
6015 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
6016 vv(1)=pizda(1,1)-pizda(2,2)
6017 vv(2)=pizda(1,2)+pizda(2,1)
6018 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6019 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
6020 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
6021 C Cartesian gradient
6025 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
6027 vv(1)=pizda(1,1)-pizda(2,2)
6028 vv(2)=pizda(1,2)+pizda(2,1)
6029 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6030 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
6031 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6037 C Contribution from graph IV
6039 call transpose2(EE(1,1,itj),auxmat(1,1))
6040 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6041 vv(1)=pizda(1,1)+pizda(2,2)
6042 vv(2)=pizda(2,1)-pizda(1,2)
6043 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6044 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6046 C Explicit gradient in virtual-dihedral angles.
6047 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6048 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6049 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6050 vv(1)=pizda(1,1)+pizda(2,2)
6051 vv(2)=pizda(2,1)-pizda(1,2)
6052 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6053 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6054 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6055 C Cartesian gradient
6059 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6061 vv(1)=pizda(1,1)+pizda(2,2)
6062 vv(2)=pizda(2,1)-pizda(1,2)
6063 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6064 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6065 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6072 eel5=eello5_1+eello5_2+eello5_3+eello5_4
6073 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6074 cd write (2,*) 'ijkl',i,j,k,l
6075 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6076 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
6078 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6079 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6080 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6081 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6083 if (j.lt.nres-1) then
6090 if (l.lt.nres-1) then
6100 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6102 ggg1(ll)=eel5*g_contij(ll,1)
6103 ggg2(ll)=eel5*g_contij(ll,2)
6104 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6105 ghalf=0.5d0*ggg1(ll)
6107 gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6108 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6109 gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6110 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6111 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6112 ghalf=0.5d0*ggg2(ll)
6114 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6115 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6116 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6117 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6122 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6123 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6128 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6129 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6135 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6140 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6144 cd write (2,*) iii,g_corr5_loc(iii)
6148 cd write (2,*) 'ekont',ekont
6149 cd write (iout,*) 'eello5',ekont*eel5
6152 c--------------------------------------------------------------------------
6153 double precision function eello6(i,j,k,l,jj,kk)
6154 implicit real*8 (a-h,o-z)
6155 include 'DIMENSIONS'
6156 include 'sizesclu.dat'
6157 include 'COMMON.IOUNITS'
6158 include 'COMMON.CHAIN'
6159 include 'COMMON.DERIV'
6160 include 'COMMON.INTERACT'
6161 include 'COMMON.CONTACTS'
6162 include 'COMMON.TORSION'
6163 include 'COMMON.VAR'
6164 include 'COMMON.GEO'
6165 include 'COMMON.FFIELD'
6166 double precision ggg1(3),ggg2(3)
6167 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6172 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6180 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6181 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6185 derx(lll,kkk,iii)=0.0d0
6189 cd eij=facont_hb(jj,i)
6190 cd ekl=facont_hb(kk,k)
6196 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6197 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6198 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6199 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6200 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6201 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6203 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6204 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6205 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6206 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6207 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6208 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6212 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6214 C If turn contributions are considered, they will be handled separately.
6215 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6216 cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6217 cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6218 cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6219 cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6220 cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6221 cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6224 if (j.lt.nres-1) then
6231 if (l.lt.nres-1) then
6239 ggg1(ll)=eel6*g_contij(ll,1)
6240 ggg2(ll)=eel6*g_contij(ll,2)
6241 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6242 ghalf=0.5d0*ggg1(ll)
6244 gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6245 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6246 gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6247 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6248 ghalf=0.5d0*ggg2(ll)
6249 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6251 gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6252 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6253 gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6254 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6259 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6260 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6265 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6266 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6272 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6277 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6281 cd write (2,*) iii,g_corr6_loc(iii)
6285 cd write (2,*) 'ekont',ekont
6286 cd write (iout,*) 'eello6',ekont*eel6
6289 c--------------------------------------------------------------------------
6290 double precision function eello6_graph1(i,j,k,l,imat,swap)
6291 implicit real*8 (a-h,o-z)
6292 include 'DIMENSIONS'
6293 include 'sizesclu.dat'
6294 include 'COMMON.IOUNITS'
6295 include 'COMMON.CHAIN'
6296 include 'COMMON.DERIV'
6297 include 'COMMON.INTERACT'
6298 include 'COMMON.CONTACTS'
6299 include 'COMMON.TORSION'
6300 include 'COMMON.VAR'
6301 include 'COMMON.GEO'
6302 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6306 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6308 C Parallel Antiparallel C
6314 C \ j|/k\| / \ |/k\|l / C
6319 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6320 itk=itortyp(itype(k))
6321 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6322 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6323 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6324 call transpose2(EUgC(1,1,k),auxmat(1,1))
6325 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6326 vv1(1)=pizda1(1,1)-pizda1(2,2)
6327 vv1(2)=pizda1(1,2)+pizda1(2,1)
6328 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6329 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6330 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6331 s5=scalar2(vv(1),Dtobr2(1,i))
6332 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6333 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6334 if (.not. calc_grad) return
6335 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6336 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6337 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6338 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6339 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6340 & +scalar2(vv(1),Dtobr2der(1,i)))
6341 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6342 vv1(1)=pizda1(1,1)-pizda1(2,2)
6343 vv1(2)=pizda1(1,2)+pizda1(2,1)
6344 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6345 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6347 g_corr6_loc(l-1)=g_corr6_loc(l-1)
6348 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6349 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6350 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6351 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6353 g_corr6_loc(j-1)=g_corr6_loc(j-1)
6354 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6355 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6356 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6357 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6359 call transpose2(EUgCder(1,1,k),auxmat(1,1))
6360 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6361 vv1(1)=pizda1(1,1)-pizda1(2,2)
6362 vv1(2)=pizda1(1,2)+pizda1(2,1)
6363 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6364 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6365 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6366 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6375 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6376 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6377 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6378 call transpose2(EUgC(1,1,k),auxmat(1,1))
6379 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6381 vv1(1)=pizda1(1,1)-pizda1(2,2)
6382 vv1(2)=pizda1(1,2)+pizda1(2,1)
6383 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6384 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6385 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6386 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6387 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6388 s5=scalar2(vv(1),Dtobr2(1,i))
6389 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6395 c----------------------------------------------------------------------------
6396 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6397 implicit real*8 (a-h,o-z)
6398 include 'DIMENSIONS'
6399 include 'sizesclu.dat'
6400 include 'COMMON.IOUNITS'
6401 include 'COMMON.CHAIN'
6402 include 'COMMON.DERIV'
6403 include 'COMMON.INTERACT'
6404 include 'COMMON.CONTACTS'
6405 include 'COMMON.TORSION'
6406 include 'COMMON.VAR'
6407 include 'COMMON.GEO'
6409 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6410 & auxvec1(2),auxvec2(1),auxmat1(2,2)
6413 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6415 C Parallel Antiparallel C
6421 C \ j|/k\| \ |/k\|l C
6426 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6427 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6428 C AL 7/4/01 s1 would occur in the sixth-order moment,
6429 C but not in a cluster cumulant
6431 s1=dip(1,jj,i)*dip(1,kk,k)
6433 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6434 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6435 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6436 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6437 call transpose2(EUg(1,1,k),auxmat(1,1))
6438 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6439 vv(1)=pizda(1,1)-pizda(2,2)
6440 vv(2)=pizda(1,2)+pizda(2,1)
6441 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6442 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6444 eello6_graph2=-(s1+s2+s3+s4)
6446 eello6_graph2=-(s2+s3+s4)
6449 if (.not. calc_grad) return
6450 C Derivatives in gamma(i-1)
6453 s1=dipderg(1,jj,i)*dip(1,kk,k)
6455 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6456 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6457 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6458 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6460 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6462 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6464 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6466 C Derivatives in gamma(k-1)
6468 s1=dip(1,jj,i)*dipderg(1,kk,k)
6470 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6471 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6472 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6473 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6474 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6475 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6476 vv(1)=pizda(1,1)-pizda(2,2)
6477 vv(2)=pizda(1,2)+pizda(2,1)
6478 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6480 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6482 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6484 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6485 C Derivatives in gamma(j-1) or gamma(l-1)
6488 s1=dipderg(3,jj,i)*dip(1,kk,k)
6490 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6491 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6492 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6493 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6494 vv(1)=pizda(1,1)-pizda(2,2)
6495 vv(2)=pizda(1,2)+pizda(2,1)
6496 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6499 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6501 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6504 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6505 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6507 C Derivatives in gamma(l-1) or gamma(j-1)
6510 s1=dip(1,jj,i)*dipderg(3,kk,k)
6512 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6513 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6514 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6515 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6516 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6517 vv(1)=pizda(1,1)-pizda(2,2)
6518 vv(2)=pizda(1,2)+pizda(2,1)
6519 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6522 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6524 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6527 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6528 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6530 C Cartesian derivatives.
6532 write (2,*) 'In eello6_graph2'
6534 write (2,*) 'iii=',iii
6536 write (2,*) 'kkk=',kkk
6538 write (2,'(3(2f10.5),5x)')
6539 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6549 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6551 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6554 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6556 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6557 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6559 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6560 call transpose2(EUg(1,1,k),auxmat(1,1))
6561 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6563 vv(1)=pizda(1,1)-pizda(2,2)
6564 vv(2)=pizda(1,2)+pizda(2,1)
6565 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6566 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6568 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6570 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6573 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6575 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6582 c----------------------------------------------------------------------------
6583 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6584 implicit real*8 (a-h,o-z)
6585 include 'DIMENSIONS'
6586 include 'sizesclu.dat'
6587 include 'COMMON.IOUNITS'
6588 include 'COMMON.CHAIN'
6589 include 'COMMON.DERIV'
6590 include 'COMMON.INTERACT'
6591 include 'COMMON.CONTACTS'
6592 include 'COMMON.TORSION'
6593 include 'COMMON.VAR'
6594 include 'COMMON.GEO'
6595 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6597 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6599 C Parallel Antiparallel C
6605 C j|/k\| / |/k\|l / C
6610 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6612 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6613 C energy moment and not to the cluster cumulant.
6614 iti=itortyp(itype(i))
6615 if (j.lt.nres-1) then
6616 itj1=itortyp(itype(j+1))
6620 itk=itortyp(itype(k))
6621 itk1=itortyp(itype(k+1))
6622 if (l.lt.nres-1) then
6623 itl1=itortyp(itype(l+1))
6628 s1=dip(4,jj,i)*dip(4,kk,k)
6630 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6631 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6632 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6633 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6634 call transpose2(EE(1,1,itk),auxmat(1,1))
6635 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6636 vv(1)=pizda(1,1)+pizda(2,2)
6637 vv(2)=pizda(2,1)-pizda(1,2)
6638 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6639 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6641 eello6_graph3=-(s1+s2+s3+s4)
6643 eello6_graph3=-(s2+s3+s4)
6646 if (.not. calc_grad) return
6647 C Derivatives in gamma(k-1)
6648 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6649 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6650 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6651 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6652 C Derivatives in gamma(l-1)
6653 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6654 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6655 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6656 vv(1)=pizda(1,1)+pizda(2,2)
6657 vv(2)=pizda(2,1)-pizda(1,2)
6658 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6659 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6660 C Cartesian derivatives.
6666 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6668 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6671 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6673 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6674 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6676 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6677 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6679 vv(1)=pizda(1,1)+pizda(2,2)
6680 vv(2)=pizda(2,1)-pizda(1,2)
6681 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6683 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6685 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6688 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6690 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6692 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6698 c----------------------------------------------------------------------------
6699 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6700 implicit real*8 (a-h,o-z)
6701 include 'DIMENSIONS'
6702 include 'sizesclu.dat'
6703 include 'COMMON.IOUNITS'
6704 include 'COMMON.CHAIN'
6705 include 'COMMON.DERIV'
6706 include 'COMMON.INTERACT'
6707 include 'COMMON.CONTACTS'
6708 include 'COMMON.TORSION'
6709 include 'COMMON.VAR'
6710 include 'COMMON.GEO'
6711 include 'COMMON.FFIELD'
6712 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6713 & auxvec1(2),auxmat1(2,2)
6715 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6717 C Parallel Antiparallel C
6723 C \ j|/k\| \ |/k\|l C
6728 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6730 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6731 C energy moment and not to the cluster cumulant.
6732 cd write (2,*) 'eello_graph4: wturn6',wturn6
6733 iti=itortyp(itype(i))
6734 itj=itortyp(itype(j))
6735 if (j.lt.nres-1) then
6736 itj1=itortyp(itype(j+1))
6740 itk=itortyp(itype(k))
6741 if (k.lt.nres-1) then
6742 itk1=itortyp(itype(k+1))
6746 itl=itortyp(itype(l))
6747 if (l.lt.nres-1) then
6748 itl1=itortyp(itype(l+1))
6752 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6753 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6754 cd & ' itl',itl,' itl1',itl1
6757 s1=dip(3,jj,i)*dip(3,kk,k)
6759 s1=dip(2,jj,j)*dip(2,kk,l)
6762 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6763 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6765 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6766 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6768 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6769 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6771 call transpose2(EUg(1,1,k),auxmat(1,1))
6772 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6773 vv(1)=pizda(1,1)-pizda(2,2)
6774 vv(2)=pizda(2,1)+pizda(1,2)
6775 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6776 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6778 eello6_graph4=-(s1+s2+s3+s4)
6780 eello6_graph4=-(s2+s3+s4)
6782 if (.not. calc_grad) return
6783 C Derivatives in gamma(i-1)
6787 s1=dipderg(2,jj,i)*dip(3,kk,k)
6789 s1=dipderg(4,jj,j)*dip(2,kk,l)
6792 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6794 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6795 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6797 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6798 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6800 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6801 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6802 cd write (2,*) 'turn6 derivatives'
6804 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6806 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6810 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6812 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6816 C Derivatives in gamma(k-1)
6819 s1=dip(3,jj,i)*dipderg(2,kk,k)
6821 s1=dip(2,jj,j)*dipderg(4,kk,l)
6824 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6825 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6827 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6828 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6830 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6831 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6833 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6834 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6835 vv(1)=pizda(1,1)-pizda(2,2)
6836 vv(2)=pizda(2,1)+pizda(1,2)
6837 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6838 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6840 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6842 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6846 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6848 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6851 C Derivatives in gamma(j-1) or gamma(l-1)
6852 if (l.eq.j+1 .and. l.gt.1) then
6853 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6854 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6855 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6856 vv(1)=pizda(1,1)-pizda(2,2)
6857 vv(2)=pizda(2,1)+pizda(1,2)
6858 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6859 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6860 else if (j.gt.1) then
6861 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6862 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6863 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6864 vv(1)=pizda(1,1)-pizda(2,2)
6865 vv(2)=pizda(2,1)+pizda(1,2)
6866 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6867 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6868 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6870 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6873 C Cartesian derivatives.
6880 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6882 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6886 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6888 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6892 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6894 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6896 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6897 & b1(1,itj1),auxvec(1))
6898 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6900 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6901 & b1(1,itl1),auxvec(1))
6902 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6904 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6906 vv(1)=pizda(1,1)-pizda(2,2)
6907 vv(2)=pizda(2,1)+pizda(1,2)
6908 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6910 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6912 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6915 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6918 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
6921 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
6923 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
6925 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6929 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6931 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6934 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6936 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6944 c----------------------------------------------------------------------------
6945 double precision function eello_turn6(i,jj,kk)
6946 implicit real*8 (a-h,o-z)
6947 include 'DIMENSIONS'
6948 include 'sizesclu.dat'
6949 include 'COMMON.IOUNITS'
6950 include 'COMMON.CHAIN'
6951 include 'COMMON.DERIV'
6952 include 'COMMON.INTERACT'
6953 include 'COMMON.CONTACTS'
6954 include 'COMMON.TORSION'
6955 include 'COMMON.VAR'
6956 include 'COMMON.GEO'
6957 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
6958 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
6960 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
6961 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
6962 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
6963 C the respective energy moment and not to the cluster cumulant.
6968 iti=itortyp(itype(i))
6969 itk=itortyp(itype(k))
6970 itk1=itortyp(itype(k+1))
6971 itl=itortyp(itype(l))
6972 itj=itortyp(itype(j))
6973 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
6974 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
6975 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6980 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6982 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
6986 derx_turn(lll,kkk,iii)=0.0d0
6993 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6995 cd write (2,*) 'eello6_5',eello6_5
6997 call transpose2(AEA(1,1,1),auxmat(1,1))
6998 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
6999 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
7000 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
7004 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7005 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
7006 s2 = scalar2(b1(1,itk),vtemp1(1))
7008 call transpose2(AEA(1,1,2),atemp(1,1))
7009 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
7010 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
7011 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7015 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
7016 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
7017 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
7019 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
7020 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
7021 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
7022 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
7023 ss13 = scalar2(b1(1,itk),vtemp4(1))
7024 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
7028 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7034 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7036 C Derivatives in gamma(i+2)
7038 call transpose2(AEA(1,1,1),auxmatd(1,1))
7039 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7040 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7041 call transpose2(AEAderg(1,1,2),atempd(1,1))
7042 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7043 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7047 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7048 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7049 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7055 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7056 C Derivatives in gamma(i+3)
7058 call transpose2(AEA(1,1,1),auxmatd(1,1))
7059 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7060 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7061 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7065 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7066 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7067 s2d = scalar2(b1(1,itk),vtemp1d(1))
7069 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7070 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7072 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7074 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7075 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7076 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7086 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7087 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7089 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7090 & -0.5d0*ekont*(s2d+s12d)
7092 C Derivatives in gamma(i+4)
7093 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7094 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7095 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7097 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7098 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7099 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7109 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7111 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7113 C Derivatives in gamma(i+5)
7115 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7116 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7117 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7121 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7122 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7123 s2d = scalar2(b1(1,itk),vtemp1d(1))
7125 call transpose2(AEA(1,1,2),atempd(1,1))
7126 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7127 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7131 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7132 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7134 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7135 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7136 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7146 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7147 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7149 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7150 & -0.5d0*ekont*(s2d+s12d)
7152 C Cartesian derivatives
7157 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7158 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7159 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7163 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7164 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7166 s2d = scalar2(b1(1,itk),vtemp1d(1))
7168 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7169 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7170 s8d = -(atempd(1,1)+atempd(2,2))*
7171 & scalar2(cc(1,1,itl),vtemp2(1))
7175 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7177 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7178 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7185 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7188 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7192 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7193 & - 0.5d0*(s8d+s12d)
7195 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7204 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7206 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7207 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7208 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7209 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7210 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7212 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7213 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7214 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7218 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7219 cd & 16*eel_turn6_num
7221 if (j.lt.nres-1) then
7228 if (l.lt.nres-1) then
7236 ggg1(ll)=eel_turn6*g_contij(ll,1)
7237 ggg2(ll)=eel_turn6*g_contij(ll,2)
7238 ghalf=0.5d0*ggg1(ll)
7240 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7241 & +ekont*derx_turn(ll,2,1)
7242 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7243 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7244 & +ekont*derx_turn(ll,4,1)
7245 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7246 ghalf=0.5d0*ggg2(ll)
7248 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7249 & +ekont*derx_turn(ll,2,2)
7250 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7251 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7252 & +ekont*derx_turn(ll,4,2)
7253 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7258 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7263 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7269 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7274 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7278 cd write (2,*) iii,g_corr6_loc(iii)
7281 eello_turn6=ekont*eel_turn6
7282 cd write (2,*) 'ekont',ekont
7283 cd write (2,*) 'eel_turn6',ekont*eel_turn6
7286 crc-------------------------------------------------
7287 SUBROUTINE MATVEC2(A1,V1,V2)
7288 implicit real*8 (a-h,o-z)
7289 include 'DIMENSIONS'
7290 DIMENSION A1(2,2),V1(2),V2(2)
7294 c 3 VI=VI+A1(I,K)*V1(K)
7298 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7299 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7304 C---------------------------------------
7305 SUBROUTINE MATMAT2(A1,A2,A3)
7306 implicit real*8 (a-h,o-z)
7307 include 'DIMENSIONS'
7308 DIMENSION A1(2,2),A2(2,2),A3(2,2)
7309 c DIMENSION AI3(2,2)
7313 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
7319 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7320 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7321 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7322 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7330 c-------------------------------------------------------------------------
7331 double precision function scalar2(u,v)
7333 double precision u(2),v(2)
7336 scalar2=u(1)*v(1)+u(2)*v(2)
7340 C-----------------------------------------------------------------------------
7342 subroutine transpose2(a,at)
7344 double precision a(2,2),at(2,2)
7351 c--------------------------------------------------------------------------
7352 subroutine transpose(n,a,at)
7355 double precision a(n,n),at(n,n)
7363 C---------------------------------------------------------------------------
7364 subroutine prodmat3(a1,a2,kk,transp,prod)
7367 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7369 crc double precision auxmat(2,2),prod_(2,2)
7372 crc call transpose2(kk(1,1),auxmat(1,1))
7373 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7374 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7376 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7377 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7378 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7379 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7380 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7381 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7382 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7383 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7386 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7387 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7389 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7390 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7391 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7392 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7393 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7394 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7395 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7396 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7399 c call transpose2(a2(1,1),a2t(1,1))
7402 crc print *,((prod_(i,j),i=1,2),j=1,2)
7403 crc print *,((prod(i,j),i=1,2),j=1,2)
7407 C-----------------------------------------------------------------------------
7408 double precision function scalar(u,v)
7410 double precision u(3),v(3)