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
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
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
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
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
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)
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. itype(iii).eq.1 .and. itype(jjj).eq.1) then
2884 call ssbond_ene(iii,jjj,eij)
2887 C Calculate the distance between the two points and its difference from the
2891 C Get the force constant corresponding to this distance.
2893 C Calculate the contribution to energy.
2894 ehpb=ehpb+waga*rdis*rdis
2896 C Evaluate gradient.
2899 cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
2900 cd & ' waga=',waga,' fac=',fac
2902 ggg(j)=fac*(c(j,jj)-c(j,ii))
2904 cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
2905 C If this is a SC-SC distance, we need to calculate the contributions to the
2906 C Cartesian gradient in the SC vectors (ghpbx).
2909 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
2910 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
2915 ghpbc(k,j)=ghpbc(k,j)+ggg(k)
2923 C--------------------------------------------------------------------------
2924 subroutine ssbond_ene(i,j,eij)
2926 C Calculate the distance and angle dependent SS-bond potential energy
2927 C using a free-energy function derived based on RHF/6-31G** ab initio
2928 C calculations of diethyl disulfide.
2930 C A. Liwo and U. Kozlowska, 11/24/03
2932 implicit real*8 (a-h,o-z)
2933 include 'DIMENSIONS'
2934 include 'sizesclu.dat'
2935 include 'COMMON.SBRIDGE'
2936 include 'COMMON.CHAIN'
2937 include 'COMMON.DERIV'
2938 include 'COMMON.LOCAL'
2939 include 'COMMON.INTERACT'
2940 include 'COMMON.VAR'
2941 include 'COMMON.IOUNITS'
2942 double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
2947 dxi=dc_norm(1,nres+i)
2948 dyi=dc_norm(2,nres+i)
2949 dzi=dc_norm(3,nres+i)
2950 dsci_inv=dsc_inv(itypi)
2952 dscj_inv=dsc_inv(itypj)
2956 dxj=dc_norm(1,nres+j)
2957 dyj=dc_norm(2,nres+j)
2958 dzj=dc_norm(3,nres+j)
2959 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
2964 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
2965 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
2966 om12=dxi*dxj+dyi*dyj+dzi*dzj
2968 dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
2969 dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
2975 deltat12=om2-om1+2.0d0
2977 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
2978 & +akct*deltad*deltat12
2979 & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
2980 c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
2981 c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
2982 c & " deltat12",deltat12," eij",eij
2983 ed=2*akcm*deltad+akct*deltat12
2985 pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
2986 eom1=-2*akth*deltat1-pom1-om2*pom2
2987 eom2= 2*akth*deltat2+pom1-om1*pom2
2990 gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
2993 ghpbx(k,i)=ghpbx(k,i)-gg(k)
2994 & +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
2995 ghpbx(k,j)=ghpbx(k,j)+gg(k)
2996 & +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
2999 C Calculate the components of the gradient in DC and X
3003 ghpbc(l,k)=ghpbc(l,k)+gg(l)
3008 C--------------------------------------------------------------------------
3009 subroutine ebond(estr)
3011 c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
3013 implicit real*8 (a-h,o-z)
3014 include 'DIMENSIONS'
3015 include 'sizesclu.dat'
3016 include 'COMMON.LOCAL'
3017 include 'COMMON.GEO'
3018 include 'COMMON.INTERACT'
3019 include 'COMMON.DERIV'
3020 include 'COMMON.VAR'
3021 include 'COMMON.CHAIN'
3022 include 'COMMON.IOUNITS'
3023 include 'COMMON.NAMES'
3024 include 'COMMON.FFIELD'
3025 include 'COMMON.CONTROL'
3026 logical energy_dec /.false./
3027 double precision u(3),ud(3)
3030 if (itype(i-1).eq.21 .or. itype(i).eq.21) then
3031 estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
3033 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
3034 & *dc(j,i-1)/vbld(i)
3036 if (energy_dec) write(iout,*)
3037 & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
3039 diff = vbld(i)-vbldp0
3040 c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
3043 gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
3050 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
3054 if (iti.ne.10 .and. iti.ne.21) then
3057 diff=vbld(i+nres)-vbldsc0(1,iti)
3058 c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
3059 c & AKSC(1,iti),AKSC(1,iti)*diff*diff
3060 estr=estr+0.5d0*AKSC(1,iti)*diff*diff
3062 gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
3066 diff=vbld(i+nres)-vbldsc0(j,iti)
3067 ud(j)=aksc(j,iti)*diff
3068 u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
3082 uprod2=uprod2*u(k)*u(k)
3086 usumsqder=usumsqder+ud(j)*uprod2
3088 c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
3089 c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
3090 estr=estr+uprod/usum
3092 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
3100 C--------------------------------------------------------------------------
3101 subroutine ebend(etheta)
3103 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3104 C angles gamma and its derivatives in consecutive thetas and gammas.
3106 implicit real*8 (a-h,o-z)
3107 include 'DIMENSIONS'
3108 include 'sizesclu.dat'
3109 include 'COMMON.LOCAL'
3110 include 'COMMON.GEO'
3111 include 'COMMON.INTERACT'
3112 include 'COMMON.DERIV'
3113 include 'COMMON.VAR'
3114 include 'COMMON.CHAIN'
3115 include 'COMMON.IOUNITS'
3116 include 'COMMON.NAMES'
3117 include 'COMMON.FFIELD'
3118 common /calcthet/ term1,term2,termm,diffak,ratak,
3119 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3120 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3121 double precision y(2),z(2)
3123 time11=dexp(-2*time)
3126 c write (iout,*) "nres",nres
3127 c write (*,'(a,i2)') 'EBEND ICG=',icg
3128 c write (iout,*) ithet_start,ithet_end
3129 do i=ithet_start,ithet_end
3130 if (itype(i-1).eq.21) cycle
3131 C Zero the energy function and its derivative at 0 or pi.
3132 call splinthet(theta(i),0.5d0*delta,ss,ssd)
3134 if (i.gt.3 .and. itype(i-2).ne.21) then
3138 call proc_proc(phii,icrc)
3139 if (icrc.eq.1) phii=150.0
3149 if (i.lt.nres .and. itype(i).ne.21) then
3153 call proc_proc(phii1,icrc)
3154 if (icrc.eq.1) phii1=150.0
3166 C Calculate the "mean" value of theta from the part of the distribution
3167 C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
3168 C In following comments this theta will be referred to as t_c.
3169 thet_pred_mean=0.0d0
3173 thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
3175 c write (iout,*) "thet_pred_mean",thet_pred_mean
3176 dthett=thet_pred_mean*ssd
3177 thet_pred_mean=thet_pred_mean*ss+a0thet(it)
3178 c write (iout,*) "thet_pred_mean",thet_pred_mean
3179 C Derivatives of the "mean" values in gamma1 and gamma2.
3180 dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
3181 dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
3182 if (theta(i).gt.pi-delta) then
3183 call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
3185 call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
3186 call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3187 call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
3189 call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
3191 else if (theta(i).lt.delta) then
3192 call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
3193 call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
3194 call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
3196 call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
3197 call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
3200 call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
3203 etheta=etheta+ethetai
3204 c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
3205 c & rad2deg*phii,rad2deg*phii1,ethetai
3206 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
3207 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
3208 gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
3211 C Ufff.... We've done all this!!!
3214 C---------------------------------------------------------------------------
3215 subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
3217 implicit real*8 (a-h,o-z)
3218 include 'DIMENSIONS'
3219 include 'COMMON.LOCAL'
3220 include 'COMMON.IOUNITS'
3221 common /calcthet/ term1,term2,termm,diffak,ratak,
3222 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3223 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3224 C Calculate the contributions to both Gaussian lobes.
3225 C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
3226 C The "polynomial part" of the "standard deviation" of this part of
3230 sig=sig*thet_pred_mean+polthet(j,it)
3232 C Derivative of the "interior part" of the "standard deviation of the"
3233 C gamma-dependent Gaussian lobe in t_c.
3234 sigtc=3*polthet(3,it)
3236 sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
3239 C Set the parameters of both Gaussian lobes of the distribution.
3240 C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
3241 fac=sig*sig+sigc0(it)
3244 C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
3245 sigsqtc=-4.0D0*sigcsq*sigtc
3246 c print *,i,sig,sigtc,sigsqtc
3247 C Following variable (sigtc) is d[sigma(t_c)]/dt_c
3248 sigtc=-sigtc/(fac*fac)
3249 C Following variable is sigma(t_c)**(-2)
3250 sigcsq=sigcsq*sigcsq
3252 sig0inv=1.0D0/sig0i**2
3253 delthec=thetai-thet_pred_mean
3254 delthe0=thetai-theta0i
3255 term1=-0.5D0*sigcsq*delthec*delthec
3256 term2=-0.5D0*sig0inv*delthe0*delthe0
3257 C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
3258 C NaNs in taking the logarithm. We extract the largest exponent which is added
3259 C to the energy (this being the log of the distribution) at the end of energy
3260 C term evaluation for this virtual-bond angle.
3261 if (term1.gt.term2) then
3263 term2=dexp(term2-termm)
3267 term1=dexp(term1-termm)
3270 C The ratio between the gamma-independent and gamma-dependent lobes of
3271 C the distribution is a Gaussian function of thet_pred_mean too.
3272 diffak=gthet(2,it)-thet_pred_mean
3273 ratak=diffak/gthet(3,it)**2
3274 ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
3275 C Let's differentiate it in thet_pred_mean NOW.
3277 C Now put together the distribution terms to make complete distribution.
3278 termexp=term1+ak*term2
3279 termpre=sigc+ak*sig0i
3280 C Contribution of the bending energy from this theta is just the -log of
3281 C the sum of the contributions from the two lobes and the pre-exponential
3282 C factor. Simple enough, isn't it?
3283 ethetai=(-dlog(termexp)-termm+dlog(termpre))
3284 C NOW the derivatives!!!
3285 C 6/6/97 Take into account the deformation.
3286 E_theta=(delthec*sigcsq*term1
3287 & +ak*delthe0*sig0inv*term2)/termexp
3288 E_tc=((sigtc+aktc*sig0i)/termpre
3289 & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
3290 & aktc*term2)/termexp)
3293 c-----------------------------------------------------------------------------
3294 subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
3295 implicit real*8 (a-h,o-z)
3296 include 'DIMENSIONS'
3297 include 'COMMON.LOCAL'
3298 include 'COMMON.IOUNITS'
3299 common /calcthet/ term1,term2,termm,diffak,ratak,
3300 & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
3301 & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
3302 delthec=thetai-thet_pred_mean
3303 delthe0=thetai-theta0i
3304 C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
3305 t3 = thetai-thet_pred_mean
3309 t14 = t12+t6*sigsqtc
3311 t21 = thetai-theta0i
3317 E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
3318 & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
3319 & *(-t12*t9-ak*sig0inv*t27)
3323 C--------------------------------------------------------------------------
3324 subroutine ebend(etheta)
3326 C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
3327 C angles gamma and its derivatives in consecutive thetas and gammas.
3328 C ab initio-derived potentials from
3329 c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
3331 implicit real*8 (a-h,o-z)
3332 include 'DIMENSIONS'
3333 include 'sizesclu.dat'
3334 include 'COMMON.LOCAL'
3335 include 'COMMON.GEO'
3336 include 'COMMON.INTERACT'
3337 include 'COMMON.DERIV'
3338 include 'COMMON.VAR'
3339 include 'COMMON.CHAIN'
3340 include 'COMMON.IOUNITS'
3341 include 'COMMON.NAMES'
3342 include 'COMMON.FFIELD'
3343 include 'COMMON.CONTROL'
3344 double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
3345 & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
3346 & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
3347 & sinph1ph2(maxdouble,maxdouble)
3348 logical lprn /.false./, lprn1 /.false./
3350 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
3351 do i=ithet_start,ithet_end
3352 if (itype(i-1).eq.21) cycle
3356 theti2=0.5d0*theta(i)
3357 ityp2=ithetyp(itype(i-1))
3359 coskt(k)=dcos(k*theti2)
3360 sinkt(k)=dsin(k*theti2)
3362 if (i.gt.3 .and. itype(i-2).ne.21) then
3365 if (phii.ne.phii) phii=150.0
3369 ityp1=ithetyp(itype(i-2))
3371 cosph1(k)=dcos(k*phii)
3372 sinph1(k)=dsin(k*phii)
3382 if (i.lt.nres .and. itype(i).ne.21) then
3385 if (phii1.ne.phii1) phii1=150.0
3390 ityp3=ithetyp(itype(i))
3392 cosph2(k)=dcos(k*phii1)
3393 sinph2(k)=dsin(k*phii1)
3403 c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
3404 c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
3406 ethetai=aa0thet(ityp1,ityp2,ityp3)
3409 ccl=cosph1(l)*cosph2(k-l)
3410 ssl=sinph1(l)*sinph2(k-l)
3411 scl=sinph1(l)*cosph2(k-l)
3412 csl=cosph1(l)*sinph2(k-l)
3413 cosph1ph2(l,k)=ccl-ssl
3414 cosph1ph2(k,l)=ccl+ssl
3415 sinph1ph2(l,k)=scl+csl
3416 sinph1ph2(k,l)=scl-csl
3420 write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
3421 & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
3422 write (iout,*) "coskt and sinkt"
3424 write (iout,*) k,coskt(k),sinkt(k)
3428 ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
3429 dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
3432 & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
3433 & " ethetai",ethetai
3436 write (iout,*) "cosph and sinph"
3438 write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
3440 write (iout,*) "cosph1ph2 and sinph2ph2"
3443 write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
3444 & sinph1ph2(l,k),sinph1ph2(k,l)
3447 write(iout,*) "ethetai",ethetai
3451 aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
3452 & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
3453 & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
3454 & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
3455 ethetai=ethetai+sinkt(m)*aux
3456 dethetai=dethetai+0.5d0*m*aux*coskt(m)
3457 dephii=dephii+k*sinkt(m)*(
3458 & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
3459 & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
3460 dephii1=dephii1+k*sinkt(m)*(
3461 & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
3462 & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
3464 & write (iout,*) "m",m," k",k," bbthet",
3465 & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
3466 & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
3467 & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
3468 & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3472 & write(iout,*) "ethetai",ethetai
3476 aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3477 & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
3478 & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3479 & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
3480 ethetai=ethetai+sinkt(m)*aux
3481 dethetai=dethetai+0.5d0*m*coskt(m)*aux
3482 dephii=dephii+l*sinkt(m)*(
3483 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
3484 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3485 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
3486 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3487 dephii1=dephii1+(k-l)*sinkt(m)*(
3488 & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
3489 & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
3490 & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
3491 & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
3493 write (iout,*) "m",m," k",k," l",l," ffthet",
3494 & ffthet(l,k,m,ityp1,ityp2,ityp3),
3495 & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
3496 & ggthet(l,k,m,ityp1,ityp2,ityp3),
3497 & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
3498 write (iout,*) cosph1ph2(l,k)*sinkt(m),
3499 & cosph1ph2(k,l)*sinkt(m),
3500 & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
3506 if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
3507 & i,theta(i)*rad2deg,phii*rad2deg,
3508 & phii1*rad2deg,ethetai
3509 etheta=etheta+ethetai
3510 if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
3511 if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
3512 gloc(nphi+i-2,icg)=wang*dethetai
3518 c-----------------------------------------------------------------------------
3519 subroutine esc(escloc)
3520 C Calculate the local energy of a side chain and its derivatives in the
3521 C corresponding virtual-bond valence angles THETA and the spherical angles
3523 implicit real*8 (a-h,o-z)
3524 include 'DIMENSIONS'
3525 include 'sizesclu.dat'
3526 include 'COMMON.GEO'
3527 include 'COMMON.LOCAL'
3528 include 'COMMON.VAR'
3529 include 'COMMON.INTERACT'
3530 include 'COMMON.DERIV'
3531 include 'COMMON.CHAIN'
3532 include 'COMMON.IOUNITS'
3533 include 'COMMON.NAMES'
3534 include 'COMMON.FFIELD'
3535 double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
3536 & ddersc0(3),ddummy(3),xtemp(3),temp(3)
3537 common /sccalc/ time11,time12,time112,theti,it,nlobit
3540 c write (iout,'(a)') 'ESC'
3541 do i=loc_start,loc_end
3544 if (it.eq.10) goto 1
3546 c print *,'i=',i,' it=',it,' nlobit=',nlobit
3547 c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
3548 theti=theta(i+1)-pipol
3552 c write (iout,*) "i",i," x",x(1),x(2),x(3)
3554 if (x(2).gt.pi-delta) then
3558 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3560 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3561 call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
3563 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3564 & ddersc0(1),dersc(1))
3565 call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
3566 & ddersc0(3),dersc(3))
3568 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3570 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3571 call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
3572 & dersc0(2),esclocbi,dersc02)
3573 call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
3575 call splinthet(x(2),0.5d0*delta,ss,ssd)
3580 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3582 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3583 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3585 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3587 c write (iout,*) escloci
3588 else if (x(2).lt.delta) then
3592 call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
3594 call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
3595 call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
3597 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3598 & ddersc0(1),dersc(1))
3599 call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
3600 & ddersc0(3),dersc(3))
3602 call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
3604 call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
3605 call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
3606 & dersc0(2),esclocbi,dersc02)
3607 call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
3612 call splinthet(x(2),0.5d0*delta,ss,ssd)
3614 dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
3616 dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
3617 c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
3619 escloci=ss*escloci+(1.0d0-ss)*esclocbi
3620 c write (iout,*) escloci
3622 call enesc(x,escloci,dersc,ddummy,.false.)
3625 escloc=escloc+escloci
3626 c write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
3628 gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
3630 gloc(ialph(i,1),icg)=wscloc*dersc(2)
3631 gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
3636 C---------------------------------------------------------------------------
3637 subroutine enesc(x,escloci,dersc,ddersc,mixed)
3638 implicit real*8 (a-h,o-z)
3639 include 'DIMENSIONS'
3640 include 'COMMON.GEO'
3641 include 'COMMON.LOCAL'
3642 include 'COMMON.IOUNITS'
3643 common /sccalc/ time11,time12,time112,theti,it,nlobit
3644 double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
3645 double precision contr(maxlob,-1:1)
3647 c write (iout,*) 'it=',it,' nlobit=',nlobit
3651 if (mixed) ddersc(j)=0.0d0
3655 C Because of periodicity of the dependence of the SC energy in omega we have
3656 C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
3657 C To avoid underflows, first compute & store the exponents.
3665 z(k)=x(k)-censc(k,j,it)
3670 Axk=Axk+gaussc(l,k,j,it)*z(l)
3676 expfac=expfac+Ax(k,j,iii)*z(k)
3684 C As in the case of ebend, we want to avoid underflows in exponentiation and
3685 C subsequent NaNs and INFs in energy calculation.
3686 C Find the largest exponent
3690 if (emin.gt.contr(j,iii)) emin=contr(j,iii)
3694 cd print *,'it=',it,' emin=',emin
3696 C Compute the contribution to SC energy and derivatives
3700 expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin)
3701 cd print *,'j=',j,' expfac=',expfac
3702 escloc_i=escloc_i+expfac
3704 dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
3708 ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
3709 & +gaussc(k,2,j,it))*expfac
3716 dersc(1)=dersc(1)/cos(theti)**2
3717 ddersc(1)=ddersc(1)/cos(theti)**2
3720 escloci=-(dlog(escloc_i)-emin)
3722 dersc(j)=dersc(j)/escloc_i
3726 ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
3731 C------------------------------------------------------------------------------
3732 subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
3733 implicit real*8 (a-h,o-z)
3734 include 'DIMENSIONS'
3735 include 'COMMON.GEO'
3736 include 'COMMON.LOCAL'
3737 include 'COMMON.IOUNITS'
3738 common /sccalc/ time11,time12,time112,theti,it,nlobit
3739 double precision x(3),z(3),Ax(3,maxlob),dersc(3)
3740 double precision contr(maxlob)
3751 z(k)=x(k)-censc(k,j,it)
3757 Axk=Axk+gaussc(l,k,j,it)*z(l)
3763 expfac=expfac+Ax(k,j)*z(k)
3768 C As in the case of ebend, we want to avoid underflows in exponentiation and
3769 C subsequent NaNs and INFs in energy calculation.
3770 C Find the largest exponent
3773 if (emin.gt.contr(j)) emin=contr(j)
3777 C Compute the contribution to SC energy and derivatives
3781 expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin)
3782 escloc_i=escloc_i+expfac
3784 dersc(k)=dersc(k)+Ax(k,j)*expfac
3786 if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
3787 & +gaussc(1,2,j,it))*expfac
3791 dersc(1)=dersc(1)/cos(theti)**2
3792 dersc12=dersc12/cos(theti)**2
3793 escloci=-(dlog(escloc_i)-emin)
3795 dersc(j)=dersc(j)/escloc_i
3797 if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
3801 c----------------------------------------------------------------------------------
3802 subroutine esc(escloc)
3803 C Calculate the local energy of a side chain and its derivatives in the
3804 C corresponding virtual-bond valence angles THETA and the spherical angles
3805 C ALPHA and OMEGA derived from AM1 all-atom calculations.
3806 C added by Urszula Kozlowska. 07/11/2007
3808 implicit real*8 (a-h,o-z)
3809 include 'DIMENSIONS'
3810 include 'sizesclu.dat'
3811 include 'COMMON.GEO'
3812 include 'COMMON.LOCAL'
3813 include 'COMMON.VAR'
3814 include 'COMMON.SCROT'
3815 include 'COMMON.INTERACT'
3816 include 'COMMON.DERIV'
3817 include 'COMMON.CHAIN'
3818 include 'COMMON.IOUNITS'
3819 include 'COMMON.NAMES'
3820 include 'COMMON.FFIELD'
3821 include 'COMMON.CONTROL'
3822 include 'COMMON.VECTORS'
3823 double precision x_prime(3),y_prime(3),z_prime(3)
3824 & , sumene,dsc_i,dp2_i,x(65),
3825 & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
3826 & de_dxx,de_dyy,de_dzz,de_dt
3827 double precision s1_t,s1_6_t,s2_t,s2_6_t
3829 & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
3830 & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
3831 & dt_dCi(3),dt_dCi1(3)
3832 common /sccalc/ time11,time12,time112,theti,it,nlobit
3835 do i=loc_start,loc_end
3836 if (itype(i).eq.21) cycle
3837 costtab(i+1) =dcos(theta(i+1))
3838 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3839 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3840 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3841 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3842 cosfac=dsqrt(cosfac2)
3843 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3844 sinfac=dsqrt(sinfac2)
3846 if (it.eq.10) goto 1
3848 C Compute the axes of tghe local cartesian coordinates system; store in
3849 c x_prime, y_prime and z_prime
3856 C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
3857 C & dc_norm(3,i+nres)
3859 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3860 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3863 z_prime(j) = -uz(j,i-1)
3866 c write (2,*) "x_prime",(x_prime(j),j=1,3)
3867 c write (2,*) "y_prime",(y_prime(j),j=1,3)
3868 c write (2,*) "z_prime",(z_prime(j),j=1,3)
3869 c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
3870 c & " xy",scalar(x_prime(1),y_prime(1)),
3871 c & " xz",scalar(x_prime(1),z_prime(1)),
3872 c & " yy",scalar(y_prime(1),y_prime(1)),
3873 c & " yz",scalar(y_prime(1),z_prime(1)),
3874 c & " zz",scalar(z_prime(1),z_prime(1))
3876 C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3877 C to local coordinate system. Store in xx, yy, zz.
3883 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3884 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3885 zz = zz + z_prime(j)*dc_norm(j,i+nres)
3892 C Compute the energy of the ith side cbain
3894 c write (2,*) "xx",xx," yy",yy," zz",zz
3897 x(j) = sc_parmin(j,it)
3900 Cc diagnostics - remove later
3902 yy1 = dsin(alph(2))*dcos(omeg(2))
3903 zz1 = -dsin(alph(2))*dsin(omeg(2))
3904 write(2,'(3f8.1,3f9.3,1x,3f9.3)')
3905 & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
3907 C," --- ", xx_w,yy_w,zz_w
3910 sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
3911 & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
3913 sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
3914 & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
3916 sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
3917 & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
3918 & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
3919 & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
3920 & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
3922 sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
3923 & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
3924 & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
3925 & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
3926 & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
3928 dsc_i = 0.743d0+x(61)
3930 dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
3931 & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
3932 dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
3933 & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
3934 s1=(1+x(63))/(0.1d0 + dscp1)
3935 s1_6=(1+x(64))/(0.1d0 + dscp1**6)
3936 s2=(1+x(65))/(0.1d0 + dscp2)
3937 s2_6=(1+x(65))/(0.1d0 + dscp2**6)
3938 sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
3939 & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
3940 c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
3942 c & dscp1,dscp2,sumene
3943 c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3944 escloc = escloc + sumene
3945 c write (2,*) "escloc",escloc
3946 if (.not. calc_grad) goto 1
3949 C This section to check the numerical derivatives of the energy of ith side
3950 C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
3951 C #define DEBUG in the code to turn it on.
3953 write (2,*) "sumene =",sumene
3957 write (2,*) xx,yy,zz
3958 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3959 de_dxx_num=(sumenep-sumene)/aincr
3961 write (2,*) "xx+ sumene from enesc=",sumenep
3964 write (2,*) xx,yy,zz
3965 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3966 de_dyy_num=(sumenep-sumene)/aincr
3968 write (2,*) "yy+ sumene from enesc=",sumenep
3971 write (2,*) xx,yy,zz
3972 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3973 de_dzz_num=(sumenep-sumene)/aincr
3975 write (2,*) "zz+ sumene from enesc=",sumenep
3976 costsave=cost2tab(i+1)
3977 sintsave=sint2tab(i+1)
3978 cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
3979 sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
3980 sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
3981 de_dt_num=(sumenep-sumene)/aincr
3982 write (2,*) " t+ sumene from enesc=",sumenep
3983 cost2tab(i+1)=costsave
3984 sint2tab(i+1)=sintsave
3985 C End of diagnostics section.
3988 C Compute the gradient of esc
3990 pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
3991 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
3992 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
3993 pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
3994 pom_dx=dsc_i*dp2_i*cost2tab(i+1)
3995 pom_dy=dsc_i*dp2_i*sint2tab(i+1)
3996 pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
3997 pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
3998 pom1=(sumene3*sint2tab(i+1)+sumene1)
3999 & *(pom_s1/dscp1+pom_s16*dscp1**4)
4000 pom2=(sumene4*cost2tab(i+1)+sumene2)
4001 & *(pom_s2/dscp2+pom_s26*dscp2**4)
4002 sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
4003 sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
4004 & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
4006 sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
4007 sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
4008 & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
4010 de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
4011 & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
4012 & +(pom1+pom2)*pom_dx
4014 write(2,*), "de_dxx = ", de_dxx,de_dxx_num
4017 sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
4018 sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
4019 & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
4021 sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
4022 sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
4023 & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
4024 & +x(59)*zz**2 +x(60)*xx*zz
4025 de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
4026 & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
4027 & +(pom1-pom2)*pom_dy
4029 write(2,*), "de_dyy = ", de_dyy,de_dyy_num
4032 de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
4033 & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
4034 & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
4035 & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
4036 & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
4037 & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
4038 & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
4039 & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
4041 write(2,*), "de_dzz = ", de_dzz,de_dzz_num
4044 de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
4045 & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
4046 & +pom1*pom_dt1+pom2*pom_dt2
4048 write(2,*), "de_dt = ", de_dt,de_dt_num
4052 cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
4053 cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
4054 cosfac2xx=cosfac2*xx
4055 sinfac2yy=sinfac2*yy
4057 dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
4059 dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
4061 pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
4062 pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
4063 c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
4064 c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
4065 c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
4066 c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
4067 dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
4068 dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
4069 dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
4070 dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
4074 dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
4075 dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
4078 dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
4079 dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
4080 dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
4082 dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
4083 dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
4087 dXX_Ctab(k,i)=dXX_Ci(k)
4088 dXX_C1tab(k,i)=dXX_Ci1(k)
4089 dYY_Ctab(k,i)=dYY_Ci(k)
4090 dYY_C1tab(k,i)=dYY_Ci1(k)
4091 dZZ_Ctab(k,i)=dZZ_Ci(k)
4092 dZZ_C1tab(k,i)=dZZ_Ci1(k)
4093 dXX_XYZtab(k,i)=dXX_XYZ(k)
4094 dYY_XYZtab(k,i)=dYY_XYZ(k)
4095 dZZ_XYZtab(k,i)=dZZ_XYZ(k)
4099 c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
4100 c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
4101 c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
4102 c & dyy_ci(k)," dzz_ci",dzz_ci(k)
4103 c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
4105 c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
4106 c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
4107 gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
4108 & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
4109 gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
4110 & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
4111 gsclocx(k,i)= de_dxx*dxx_XYZ(k)
4112 & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
4114 c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
4115 c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
4117 C to check gradient call subroutine check_grad
4124 c------------------------------------------------------------------------------
4125 subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
4127 C This procedure calculates two-body contact function g(rij) and its derivative:
4130 C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
4133 C where x=(rij-r0ij)/delta
4135 C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
4138 double precision rij,r0ij,eps0ij,fcont,fprimcont
4139 double precision x,x2,x4,delta
4143 if (x.lt.-1.0D0) then
4146 else if (x.le.1.0D0) then
4149 fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
4150 fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
4157 c------------------------------------------------------------------------------
4158 subroutine splinthet(theti,delta,ss,ssder)
4159 implicit real*8 (a-h,o-z)
4160 include 'DIMENSIONS'
4161 include 'sizesclu.dat'
4162 include 'COMMON.VAR'
4163 include 'COMMON.GEO'
4166 if (theti.gt.pipol) then
4167 call gcont(theti,thetup,1.0d0,delta,ss,ssder)
4169 call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
4174 c------------------------------------------------------------------------------
4175 subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
4177 double precision x,x0,delta,f0,f1,fprim0,f,fprim
4178 double precision ksi,ksi2,ksi3,a1,a2,a3
4179 a1=fprim0*delta/(f1-f0)
4185 f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
4186 fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
4189 c------------------------------------------------------------------------------
4190 subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
4192 double precision x,x0,delta,f0x,f1x,fprim0x,fx
4193 double precision ksi,ksi2,ksi3,a1,a2,a3
4198 a2=3*(f1x-f0x)-2*fprim0x*delta
4199 a3=fprim0x*delta-2*(f1x-f0x)
4200 fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
4203 C-----------------------------------------------------------------------------
4205 C-----------------------------------------------------------------------------
4206 subroutine etor(etors,edihcnstr,fact)
4207 implicit real*8 (a-h,o-z)
4208 include 'DIMENSIONS'
4209 include 'sizesclu.dat'
4210 include 'COMMON.VAR'
4211 include 'COMMON.GEO'
4212 include 'COMMON.LOCAL'
4213 include 'COMMON.TORSION'
4214 include 'COMMON.INTERACT'
4215 include 'COMMON.DERIV'
4216 include 'COMMON.CHAIN'
4217 include 'COMMON.NAMES'
4218 include 'COMMON.IOUNITS'
4219 include 'COMMON.FFIELD'
4220 include 'COMMON.TORCNSTR'
4222 C Set lprn=.true. for debugging
4226 do i=iphi_start,iphi_end
4227 if (itype(i-2).eq.21 .or. itype(i-1).eq.21
4228 & .or. itype(i).eq.21) cycle
4229 itori=itortyp(itype(i-2))
4230 itori1=itortyp(itype(i-1))
4233 C Proline-Proline pair is a special case...
4234 if (itori.eq.3 .and. itori1.eq.3) then
4235 if (phii.gt.-dwapi3) then
4237 fac=1.0D0/(1.0D0-cosphi)
4238 etorsi=v1(1,3,3)*fac
4239 etorsi=etorsi+etorsi
4240 etors=etors+etorsi-v1(1,3,3)
4241 gloci=gloci-3*fac*etorsi*dsin(3*phii)
4244 v1ij=v1(j+1,itori,itori1)
4245 v2ij=v2(j+1,itori,itori1)
4248 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4249 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4253 v1ij=v1(j,itori,itori1)
4254 v2ij=v2(j,itori,itori1)
4257 etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
4258 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4262 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4263 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4264 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4265 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4266 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4268 ! 6/20/98 - dihedral angle constraints
4271 itori=idih_constr(i)
4274 if (difi.gt.drange(i)) then
4276 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4277 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4278 else if (difi.lt.-drange(i)) then
4280 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4281 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4283 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4284 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4286 ! write (iout,*) 'edihcnstr',edihcnstr
4289 c------------------------------------------------------------------------------
4291 subroutine etor(etors,edihcnstr,fact)
4292 implicit real*8 (a-h,o-z)
4293 include 'DIMENSIONS'
4294 include 'sizesclu.dat'
4295 include 'COMMON.VAR'
4296 include 'COMMON.GEO'
4297 include 'COMMON.LOCAL'
4298 include 'COMMON.TORSION'
4299 include 'COMMON.INTERACT'
4300 include 'COMMON.DERIV'
4301 include 'COMMON.CHAIN'
4302 include 'COMMON.NAMES'
4303 include 'COMMON.IOUNITS'
4304 include 'COMMON.FFIELD'
4305 include 'COMMON.TORCNSTR'
4307 C Set lprn=.true. for debugging
4311 do i=iphi_start,iphi_end
4312 if (itype(i-2).eq.21 .or. itype(i-1).eq.21
4313 & .or. itype(i).eq.21) cycle
4314 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
4315 itori=itortyp(itype(i-2))
4316 itori1=itortyp(itype(i-1))
4319 C Regular cosine and sine terms
4320 do j=1,nterm(itori,itori1)
4321 v1ij=v1(j,itori,itori1)
4322 v2ij=v2(j,itori,itori1)
4325 etors=etors+v1ij*cosphi+v2ij*sinphi
4326 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4330 C E = SUM ----------------------------------- - v1
4331 C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
4333 cosphi=dcos(0.5d0*phii)
4334 sinphi=dsin(0.5d0*phii)
4335 do j=1,nlor(itori,itori1)
4336 vl1ij=vlor1(j,itori,itori1)
4337 vl2ij=vlor2(j,itori,itori1)
4338 vl3ij=vlor3(j,itori,itori1)
4339 pom=vl2ij*cosphi+vl3ij*sinphi
4340 pom1=1.0d0/(pom*pom+1.0d0)
4341 etors=etors+vl1ij*pom1
4343 gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
4345 C Subtract the constant term
4346 etors=etors-v0(itori,itori1)
4348 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4349 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4350 & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
4351 gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
4352 c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
4355 ! 6/20/98 - dihedral angle constraints
4358 itori=idih_constr(i)
4360 difi=pinorm(phii-phi0(i))
4362 if (difi.gt.drange(i)) then
4364 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4365 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4366 edihi=0.25d0*ftors*difi**4
4367 else if (difi.lt.-drange(i)) then
4369 edihcnstr=edihcnstr+0.25d0*ftors*difi**4
4370 gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
4371 edihi=0.25d0*ftors*difi**4
4375 c write (iout,'(2i5,4f10.5,e15.5)') i,itori,phii,phi0(i),difi,
4377 ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
4378 ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
4380 ! write (iout,*) 'edihcnstr',edihcnstr
4383 c----------------------------------------------------------------------------
4384 subroutine etor_d(etors_d,fact2)
4385 C 6/23/01 Compute double torsional energy
4386 implicit real*8 (a-h,o-z)
4387 include 'DIMENSIONS'
4388 include 'sizesclu.dat'
4389 include 'COMMON.VAR'
4390 include 'COMMON.GEO'
4391 include 'COMMON.LOCAL'
4392 include 'COMMON.TORSION'
4393 include 'COMMON.INTERACT'
4394 include 'COMMON.DERIV'
4395 include 'COMMON.CHAIN'
4396 include 'COMMON.NAMES'
4397 include 'COMMON.IOUNITS'
4398 include 'COMMON.FFIELD'
4399 include 'COMMON.TORCNSTR'
4401 C Set lprn=.true. for debugging
4405 do i=iphi_start,iphi_end-1
4406 if (itype(i-2).eq.21 .or. itype(i-1).eq.21
4407 & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
4408 if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
4410 itori=itortyp(itype(i-2))
4411 itori1=itortyp(itype(i-1))
4412 itori2=itortyp(itype(i))
4417 C Regular cosine and sine terms
4418 do j=1,ntermd_1(itori,itori1,itori2)
4419 v1cij=v1c(1,j,itori,itori1,itori2)
4420 v1sij=v1s(1,j,itori,itori1,itori2)
4421 v2cij=v1c(2,j,itori,itori1,itori2)
4422 v2sij=v1s(2,j,itori,itori1,itori2)
4423 cosphi1=dcos(j*phii)
4424 sinphi1=dsin(j*phii)
4425 cosphi2=dcos(j*phii1)
4426 sinphi2=dsin(j*phii1)
4427 etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
4428 & v2cij*cosphi2+v2sij*sinphi2
4429 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
4430 gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
4432 do k=2,ntermd_2(itori,itori1,itori2)
4434 v1cdij = v2c(k,l,itori,itori1,itori2)
4435 v2cdij = v2c(l,k,itori,itori1,itori2)
4436 v1sdij = v2s(k,l,itori,itori1,itori2)
4437 v2sdij = v2s(l,k,itori,itori1,itori2)
4438 cosphi1p2=dcos(l*phii+(k-l)*phii1)
4439 cosphi1m2=dcos(l*phii-(k-l)*phii1)
4440 sinphi1p2=dsin(l*phii+(k-l)*phii1)
4441 sinphi1m2=dsin(l*phii-(k-l)*phii1)
4442 etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
4443 & v1sdij*sinphi1p2+v2sdij*sinphi1m2
4444 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
4445 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
4446 gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
4447 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
4450 gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
4451 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
4457 c------------------------------------------------------------------------------
4458 subroutine eback_sc_corr(esccor)
4459 c 7/21/2007 Correlations between the backbone-local and side-chain-local
4460 c conformational states; temporarily implemented as differences
4461 c between UNRES torsional potentials (dependent on three types of
4462 c residues) and the torsional potentials dependent on all 20 types
4463 c of residues computed from AM1 energy surfaces of terminally-blocked
4464 c amino-acid residues.
4465 implicit real*8 (a-h,o-z)
4466 include 'DIMENSIONS'
4467 include 'sizesclu.dat'
4468 include 'COMMON.VAR'
4469 include 'COMMON.GEO'
4470 include 'COMMON.LOCAL'
4471 include 'COMMON.TORSION'
4472 include 'COMMON.SCCOR'
4473 include 'COMMON.INTERACT'
4474 include 'COMMON.DERIV'
4475 include 'COMMON.CHAIN'
4476 include 'COMMON.NAMES'
4477 include 'COMMON.IOUNITS'
4478 include 'COMMON.FFIELD'
4479 include 'COMMON.CONTROL'
4481 C Set lprn=.true. for debugging
4484 c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
4486 do i=iphi_start,iphi_end
4487 if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
4494 v1ij=v1sccor(j,itori,itori1)
4495 v2ij=v2sccor(j,itori,itori1)
4498 esccor=esccor+v1ij*cosphi+v2ij*sinphi
4499 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
4502 & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
4503 & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
4504 & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
4505 gsccor_loc(i-3)=gloci
4509 c------------------------------------------------------------------------------
4510 subroutine multibody(ecorr)
4511 C This subroutine calculates multi-body contributions to energy following
4512 C the idea of Skolnick et al. If side chains I and J make a contact and
4513 C at the same time side chains I+1 and J+1 make a contact, an extra
4514 C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
4515 implicit real*8 (a-h,o-z)
4516 include 'DIMENSIONS'
4517 include 'COMMON.IOUNITS'
4518 include 'COMMON.DERIV'
4519 include 'COMMON.INTERACT'
4520 include 'COMMON.CONTACTS'
4521 double precision gx(3),gx1(3)
4524 C Set lprn=.true. for debugging
4528 write (iout,'(a)') 'Contact function values:'
4530 write (iout,'(i2,20(1x,i2,f10.5))')
4531 & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
4546 num_conti=num_cont(i)
4547 num_conti1=num_cont(i1)
4552 if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
4553 cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4554 cd & ' ishift=',ishift
4555 C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
4556 C The system gains extra energy.
4557 ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
4558 endif ! j1==j+-ishift
4567 c------------------------------------------------------------------------------
4568 double precision function esccorr(i,j,k,l,jj,kk)
4569 implicit real*8 (a-h,o-z)
4570 include 'DIMENSIONS'
4571 include 'COMMON.IOUNITS'
4572 include 'COMMON.DERIV'
4573 include 'COMMON.INTERACT'
4574 include 'COMMON.CONTACTS'
4575 double precision gx(3),gx1(3)
4580 cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
4581 C Calculate the multi-body contribution to energy.
4582 C Calculate multi-body contributions to the gradient.
4583 cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
4584 cd & k,l,(gacont(m,kk,k),m=1,3)
4586 gx(m) =ekl*gacont(m,jj,i)
4587 gx1(m)=eij*gacont(m,kk,k)
4588 gradxorr(m,i)=gradxorr(m,i)-gx(m)
4589 gradxorr(m,j)=gradxorr(m,j)+gx(m)
4590 gradxorr(m,k)=gradxorr(m,k)-gx1(m)
4591 gradxorr(m,l)=gradxorr(m,l)+gx1(m)
4595 gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
4600 gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
4606 c------------------------------------------------------------------------------
4608 subroutine pack_buffer(dimen1,dimen2,atom,indx,buffer)
4609 implicit real*8 (a-h,o-z)
4610 include 'DIMENSIONS'
4611 integer dimen1,dimen2,atom,indx
4612 double precision buffer(dimen1,dimen2)
4613 double precision zapas
4614 common /contacts_hb/ zapas(3,20,maxres,7),
4615 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4616 & num_cont_hb(maxres),jcont_hb(20,maxres)
4617 num_kont=num_cont_hb(atom)
4621 buffer(i,indx+(k-1)*3+j)=zapas(j,i,atom,k)
4624 buffer(i,indx+22)=facont_hb(i,atom)
4625 buffer(i,indx+23)=ees0p(i,atom)
4626 buffer(i,indx+24)=ees0m(i,atom)
4627 buffer(i,indx+25)=dfloat(jcont_hb(i,atom))
4629 buffer(1,indx+26)=dfloat(num_kont)
4632 c------------------------------------------------------------------------------
4633 subroutine unpack_buffer(dimen1,dimen2,atom,indx,buffer)
4634 implicit real*8 (a-h,o-z)
4635 include 'DIMENSIONS'
4636 integer dimen1,dimen2,atom,indx
4637 double precision buffer(dimen1,dimen2)
4638 double precision zapas
4639 common /contacts_hb/ zapas(3,20,maxres,7),
4640 & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres),
4641 & num_cont_hb(maxres),jcont_hb(20,maxres)
4642 num_kont=buffer(1,indx+26)
4643 num_kont_old=num_cont_hb(atom)
4644 num_cont_hb(atom)=num_kont+num_kont_old
4649 zapas(j,ii,atom,k)=buffer(i,indx+(k-1)*3+j)
4652 facont_hb(ii,atom)=buffer(i,indx+22)
4653 ees0p(ii,atom)=buffer(i,indx+23)
4654 ees0m(ii,atom)=buffer(i,indx+24)
4655 jcont_hb(ii,atom)=buffer(i,indx+25)
4659 c------------------------------------------------------------------------------
4661 subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
4662 C This subroutine calculates multi-body contributions to hydrogen-bonding
4663 implicit real*8 (a-h,o-z)
4664 include 'DIMENSIONS'
4665 include 'sizesclu.dat'
4666 include 'COMMON.IOUNITS'
4668 include 'COMMON.INFO'
4670 include 'COMMON.FFIELD'
4671 include 'COMMON.DERIV'
4672 include 'COMMON.INTERACT'
4673 include 'COMMON.CONTACTS'
4675 parameter (max_cont=maxconts)
4676 parameter (max_dim=2*(8*3+2))
4677 parameter (msglen1=max_cont*max_dim*4)
4678 parameter (msglen2=2*msglen1)
4679 integer source,CorrelType,CorrelID,Error
4680 double precision buffer(max_cont,max_dim)
4682 double precision gx(3),gx1(3)
4685 C Set lprn=.true. for debugging
4690 if (fgProcs.le.1) goto 30
4692 write (iout,'(a)') 'Contact function values:'
4694 write (iout,'(2i3,50(1x,i2,f5.2))')
4695 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4696 & j=1,num_cont_hb(i))
4699 C Caution! Following code assumes that electrostatic interactions concerning
4700 C a given atom are split among at most two processors!
4710 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4713 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4714 if (MyRank.gt.0) then
4715 C Send correlation contributions to the preceding processor
4717 nn=num_cont_hb(iatel_s)
4718 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4719 cd write (iout,*) 'The BUFFER array:'
4721 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4723 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4725 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4726 C Clear the contacts of the atom passed to the neighboring processor
4727 nn=num_cont_hb(iatel_s+1)
4729 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4731 num_cont_hb(iatel_s)=0
4733 cd write (iout,*) 'Processor ',MyID,MyRank,
4734 cd & ' is sending correlation contribution to processor',MyID-1,
4735 cd & ' msglen=',msglen
4736 cd write (*,*) 'Processor ',MyID,MyRank,
4737 cd & ' is sending correlation contribution to processor',MyID-1,
4738 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4739 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4740 cd write (iout,*) 'Processor ',MyID,
4741 cd & ' has sent correlation contribution to processor',MyID-1,
4742 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4743 cd write (*,*) 'Processor ',MyID,
4744 cd & ' has sent correlation contribution to processor',MyID-1,
4745 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4747 endif ! (MyRank.gt.0)
4751 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4752 if (MyRank.lt.fgProcs-1) then
4753 C Receive correlation contributions from the next processor
4755 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4756 cd write (iout,*) 'Processor',MyID,
4757 cd & ' is receiving correlation contribution from processor',MyID+1,
4758 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4759 cd write (*,*) 'Processor',MyID,
4760 cd & ' is receiving correlation contribution from processor',MyID+1,
4761 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4763 do while (nbytes.le.0)
4764 call mp_probe(MyID+1,CorrelType,nbytes)
4766 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4767 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4768 cd write (iout,*) 'Processor',MyID,
4769 cd & ' has received correlation contribution from processor',MyID+1,
4770 cd & ' msglen=',msglen,' nbytes=',nbytes
4771 cd write (iout,*) 'The received BUFFER array:'
4773 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4775 if (msglen.eq.msglen1) then
4776 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4777 else if (msglen.eq.msglen2) then
4778 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4779 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4782 & 'ERROR!!!! message length changed while processing correlations.'
4784 & 'ERROR!!!! message length changed while processing correlations.'
4785 call mp_stopall(Error)
4786 endif ! msglen.eq.msglen1
4787 endif ! MyRank.lt.fgProcs-1
4794 write (iout,'(a)') 'Contact function values:'
4796 write (iout,'(2i3,50(1x,i2,f5.2))')
4797 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4798 & j=1,num_cont_hb(i))
4802 C Remove the loop below after debugging !!!
4809 C Calculate the local-electrostatic correlation terms
4810 do i=iatel_s,iatel_e+1
4812 num_conti=num_cont_hb(i)
4813 num_conti1=num_cont_hb(i+1)
4818 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4819 c & ' jj=',jj,' kk=',kk
4820 if (j1.eq.j+1 .or. j1.eq.j-1) then
4821 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
4822 C The system gains extra energy.
4823 ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
4825 else if (j1.eq.j) then
4826 C Contacts I-J and I-(J+1) occur simultaneously.
4827 C The system loses extra energy.
4828 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
4833 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
4834 c & ' jj=',jj,' kk=',kk
4836 C Contacts I-J and (I+1)-J occur simultaneously.
4837 C The system loses extra energy.
4838 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
4845 c------------------------------------------------------------------------------
4846 subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
4848 C This subroutine calculates multi-body contributions to hydrogen-bonding
4849 implicit real*8 (a-h,o-z)
4850 include 'DIMENSIONS'
4851 include 'sizesclu.dat'
4852 include 'COMMON.IOUNITS'
4854 include 'COMMON.INFO'
4856 include 'COMMON.FFIELD'
4857 include 'COMMON.DERIV'
4858 include 'COMMON.INTERACT'
4859 include 'COMMON.CONTACTS'
4861 parameter (max_cont=maxconts)
4862 parameter (max_dim=2*(8*3+2))
4863 parameter (msglen1=max_cont*max_dim*4)
4864 parameter (msglen2=2*msglen1)
4865 integer source,CorrelType,CorrelID,Error
4866 double precision buffer(max_cont,max_dim)
4868 double precision gx(3),gx1(3)
4871 C Set lprn=.true. for debugging
4877 if (fgProcs.le.1) goto 30
4879 write (iout,'(a)') 'Contact function values:'
4881 write (iout,'(2i3,50(1x,i2,f5.2))')
4882 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4883 & j=1,num_cont_hb(i))
4886 C Caution! Following code assumes that electrostatic interactions concerning
4887 C a given atom are split among at most two processors!
4897 cd write (iout,*) 'MyRank',MyRank,' mm',mm
4900 cd write (iout,*) 'Sending: MyRank',MyRank,' mm',mm,' ldone',ldone
4901 if (MyRank.gt.0) then
4902 C Send correlation contributions to the preceding processor
4904 nn=num_cont_hb(iatel_s)
4905 call pack_buffer(max_cont,max_dim,iatel_s,0,buffer)
4906 cd write (iout,*) 'The BUFFER array:'
4908 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,26)
4910 if (ielstart(iatel_s).gt.iatel_s+ispp) then
4912 call pack_buffer(max_cont,max_dim,iatel_s+1,26,buffer)
4913 C Clear the contacts of the atom passed to the neighboring processor
4914 nn=num_cont_hb(iatel_s+1)
4916 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j+26),j=1,26)
4918 num_cont_hb(iatel_s)=0
4920 cd write (iout,*) 'Processor ',MyID,MyRank,
4921 cd & ' is sending correlation contribution to processor',MyID-1,
4922 cd & ' msglen=',msglen
4923 cd write (*,*) 'Processor ',MyID,MyRank,
4924 cd & ' is sending correlation contribution to processor',MyID-1,
4925 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4926 call mp_bsend(buffer,msglen,MyID-1,CorrelType,CorrelID)
4927 cd write (iout,*) 'Processor ',MyID,
4928 cd & ' has sent correlation contribution to processor',MyID-1,
4929 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4930 cd write (*,*) 'Processor ',MyID,
4931 cd & ' has sent correlation contribution to processor',MyID-1,
4932 cd & ' msglen=',msglen,' CorrelID=',CorrelID
4934 endif ! (MyRank.gt.0)
4938 cd write (iout,*) 'Receiving: MyRank',MyRank,' mm',mm,' ldone',ldone
4939 if (MyRank.lt.fgProcs-1) then
4940 C Receive correlation contributions from the next processor
4942 if (ielend(iatel_e).lt.nct-1) msglen=msglen2
4943 cd write (iout,*) 'Processor',MyID,
4944 cd & ' is receiving correlation contribution from processor',MyID+1,
4945 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4946 cd write (*,*) 'Processor',MyID,
4947 cd & ' is receiving correlation contribution from processor',MyID+1,
4948 cd & ' msglen=',msglen,' CorrelType=',CorrelType
4950 do while (nbytes.le.0)
4951 call mp_probe(MyID+1,CorrelType,nbytes)
4953 cd print *,'Processor',MyID,' msglen',msglen,' nbytes',nbytes
4954 call mp_brecv(buffer,msglen,MyID+1,CorrelType,nbytes)
4955 cd write (iout,*) 'Processor',MyID,
4956 cd & ' has received correlation contribution from processor',MyID+1,
4957 cd & ' msglen=',msglen,' nbytes=',nbytes
4958 cd write (iout,*) 'The received BUFFER array:'
4960 cd write (iout,'(i2,9(3f8.3,2x))') i,(buffer(i,j),j=1,52)
4962 if (msglen.eq.msglen1) then
4963 call unpack_buffer(max_cont,max_dim,iatel_e+1,0,buffer)
4964 else if (msglen.eq.msglen2) then
4965 call unpack_buffer(max_cont,max_dim,iatel_e,0,buffer)
4966 call unpack_buffer(max_cont,max_dim,iatel_e+1,26,buffer)
4969 & 'ERROR!!!! message length changed while processing correlations.'
4971 & 'ERROR!!!! message length changed while processing correlations.'
4972 call mp_stopall(Error)
4973 endif ! msglen.eq.msglen1
4974 endif ! MyRank.lt.fgProcs-1
4981 write (iout,'(a)') 'Contact function values:'
4983 write (iout,'(2i3,50(1x,i2,f5.2))')
4984 & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
4985 & j=1,num_cont_hb(i))
4991 C Remove the loop below after debugging !!!
4998 C Calculate the dipole-dipole interaction energies
4999 if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
5000 do i=iatel_s,iatel_e+1
5001 num_conti=num_cont_hb(i)
5008 C Calculate the local-electrostatic correlation terms
5009 do i=iatel_s,iatel_e+1
5011 num_conti=num_cont_hb(i)
5012 num_conti1=num_cont_hb(i+1)
5017 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5018 c & ' jj=',jj,' kk=',kk
5019 if (j1.eq.j+1 .or. j1.eq.j-1) then
5020 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
5021 C The system gains extra energy.
5023 sqd1=dsqrt(d_cont(jj,i))
5024 sqd2=dsqrt(d_cont(kk,i1))
5025 sred_geom = sqd1*sqd2
5026 IF (sred_geom.lt.cutoff_corr) THEN
5027 call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
5029 c write (*,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5030 c & ' jj=',jj,' kk=',kk
5031 fac_prim1=0.5d0*sqd2/sqd1*fprimcont
5032 fac_prim2=0.5d0*sqd1/sqd2*fprimcont
5034 g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
5035 g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
5038 cd write (iout,*) 'sred_geom=',sred_geom,
5039 cd & ' ekont=',ekont,' fprim=',fprimcont
5040 call calc_eello(i,j,i+1,j1,jj,kk)
5041 if (wcorr4.gt.0.0d0)
5042 & ecorr=ecorr+eello4(i,j,i+1,j1,jj,kk)
5043 if (wcorr5.gt.0.0d0)
5044 & ecorr5=ecorr5+eello5(i,j,i+1,j1,jj,kk)
5045 c print *,"wcorr5",ecorr5
5046 cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
5047 cd write(2,*)'ijkl',i,j,i+1,j1
5048 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.ne.i+3
5049 & .or. wturn6.eq.0.0d0))then
5050 cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
5051 ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
5052 cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
5053 cd & 'ecorr6=',ecorr6
5054 cd write (iout,'(4e15.5)') sred_geom,
5055 cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
5056 cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
5057 cd & dabs(eello6(i,j,i+1,j1,jj,kk))
5058 else if (wturn6.gt.0.0d0
5059 & .and. (j.eq.i+4 .and. j1.eq.i+3)) then
5060 cd write (iout,*) '******eturn6: i,j,i+1,j1',i,j,i+1,j1
5061 eturn6=eturn6+eello_turn6(i,jj,kk)
5062 cd write (2,*) 'multibody_eello:eturn6',eturn6
5066 else if (j1.eq.j) then
5067 C Contacts I-J and I-(J+1) occur simultaneously.
5068 C The system loses extra energy.
5069 c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
5074 c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
5075 c & ' jj=',jj,' kk=',kk
5077 C Contacts I-J and (I+1)-J occur simultaneously.
5078 C The system loses extra energy.
5079 c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
5086 c------------------------------------------------------------------------------
5087 double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
5088 implicit real*8 (a-h,o-z)
5089 include 'DIMENSIONS'
5090 include 'COMMON.IOUNITS'
5091 include 'COMMON.DERIV'
5092 include 'COMMON.INTERACT'
5093 include 'COMMON.CONTACTS'
5094 double precision gx(3),gx1(3)
5104 ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
5105 cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
5106 C Following 4 lines for diagnostics.
5111 c write (iout,*)'Contacts have occurred for peptide groups',i,j,
5113 c write (iout,*)'Contacts have occurred for peptide groups',
5114 c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
5115 c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
5116 C Calculate the multi-body contribution to energy.
5117 ecorr=ecorr+ekont*ees
5119 C Calculate multi-body contributions to the gradient.
5121 ghalf=0.5D0*ees*ekl*gacont_hbr(ll,jj,i)
5122 gradcorr(ll,i)=gradcorr(ll,i)+ghalf
5123 & -ekont*(coeffp*ees0pkl*gacontp_hb1(ll,jj,i)+
5124 & coeffm*ees0mkl*gacontm_hb1(ll,jj,i))
5125 gradcorr(ll,j)=gradcorr(ll,j)+ghalf
5126 & -ekont*(coeffp*ees0pkl*gacontp_hb2(ll,jj,i)+
5127 & coeffm*ees0mkl*gacontm_hb2(ll,jj,i))
5128 ghalf=0.5D0*ees*eij*gacont_hbr(ll,kk,k)
5129 gradcorr(ll,k)=gradcorr(ll,k)+ghalf
5130 & -ekont*(coeffp*ees0pij*gacontp_hb1(ll,kk,k)+
5131 & coeffm*ees0mij*gacontm_hb1(ll,kk,k))
5132 gradcorr(ll,l)=gradcorr(ll,l)+ghalf
5133 & -ekont*(coeffp*ees0pij*gacontp_hb2(ll,kk,k)+
5134 & coeffm*ees0mij*gacontm_hb2(ll,kk,k))
5138 gradcorr(ll,m)=gradcorr(ll,m)+
5139 & ees*ekl*gacont_hbr(ll,jj,i)-
5140 & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
5141 & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
5146 gradcorr(ll,m)=gradcorr(ll,m)+
5147 & ees*eij*gacont_hbr(ll,kk,k)-
5148 & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
5149 & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
5156 C---------------------------------------------------------------------------
5157 subroutine dipole(i,j,jj)
5158 implicit real*8 (a-h,o-z)
5159 include 'DIMENSIONS'
5160 include 'sizesclu.dat'
5161 include 'COMMON.IOUNITS'
5162 include 'COMMON.CHAIN'
5163 include 'COMMON.FFIELD'
5164 include 'COMMON.DERIV'
5165 include 'COMMON.INTERACT'
5166 include 'COMMON.CONTACTS'
5167 include 'COMMON.TORSION'
5168 include 'COMMON.VAR'
5169 include 'COMMON.GEO'
5170 dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
5172 iti1 = itortyp(itype(i+1))
5173 if (j.lt.nres-1) then
5174 itj1 = itortyp(itype(j+1))
5179 dipi(iii,1)=Ub2(iii,i)
5180 dipderi(iii)=Ub2der(iii,i)
5181 dipi(iii,2)=b1(iii,iti1)
5182 dipj(iii,1)=Ub2(iii,j)
5183 dipderj(iii)=Ub2der(iii,j)
5184 dipj(iii,2)=b1(iii,itj1)
5188 call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
5191 dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5194 if (.not.calc_grad) return
5199 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
5203 dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
5208 call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
5209 call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
5211 dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
5213 call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
5215 dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
5219 C---------------------------------------------------------------------------
5220 subroutine calc_eello(i,j,k,l,jj,kk)
5222 C This subroutine computes matrices and vectors needed to calculate
5223 C the fourth-, fifth-, and sixth-order local-electrostatic terms.
5225 implicit real*8 (a-h,o-z)
5226 include 'DIMENSIONS'
5227 include 'sizesclu.dat'
5228 include 'COMMON.IOUNITS'
5229 include 'COMMON.CHAIN'
5230 include 'COMMON.DERIV'
5231 include 'COMMON.INTERACT'
5232 include 'COMMON.CONTACTS'
5233 include 'COMMON.TORSION'
5234 include 'COMMON.VAR'
5235 include 'COMMON.GEO'
5236 include 'COMMON.FFIELD'
5237 double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
5238 & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
5241 cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
5242 cd & ' jj=',jj,' kk=',kk
5243 cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
5246 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
5247 aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
5250 call transpose2(aa1(1,1),aa1t(1,1))
5251 call transpose2(aa2(1,1),aa2t(1,1))
5254 call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
5255 & aa1tder(1,1,lll,kkk))
5256 call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
5257 & aa2tder(1,1,lll,kkk))
5261 C parallel orientation of the two CA-CA-CA frames.
5263 iti=itortyp(itype(i))
5267 itk1=itortyp(itype(k+1))
5268 itj=itortyp(itype(j))
5269 if (l.lt.nres-1) then
5270 itl1=itortyp(itype(l+1))
5274 C A1 kernel(j+1) A2T
5276 cd write (iout,'(3f10.5,5x,3f10.5)')
5277 cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
5279 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5280 & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
5281 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5282 C Following matrices are needed only for 6-th order cumulants
5283 IF (wcorr6.gt.0.0d0) THEN
5284 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5285 & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
5286 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5287 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5288 & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
5289 & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5290 & ADtEAderx(1,1,1,1,1,1))
5292 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5293 & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
5294 & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5295 & ADtEA1derx(1,1,1,1,1,1))
5297 C End 6-th order cumulants
5300 cd write (2,*) 'In calc_eello6'
5302 cd write (2,*) 'iii=',iii
5304 cd write (2,*) 'kkk=',kkk
5306 cd write (2,'(3(2f10.5),5x)')
5307 cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
5312 call transpose2(EUgder(1,1,k),auxmat(1,1))
5313 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5314 call transpose2(EUg(1,1,k),auxmat(1,1))
5315 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5316 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5320 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5321 & EAEAderx(1,1,lll,kkk,iii,1))
5325 C A1T kernel(i+1) A2
5326 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5327 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
5328 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5329 C Following matrices are needed only for 6-th order cumulants
5330 IF (wcorr6.gt.0.0d0) THEN
5331 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5332 & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
5333 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5334 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5335 & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
5336 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5337 & ADtEAderx(1,1,1,1,1,2))
5338 call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
5339 & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
5340 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5341 & ADtEA1derx(1,1,1,1,1,2))
5343 C End 6-th order cumulants
5344 call transpose2(EUgder(1,1,l),auxmat(1,1))
5345 call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
5346 call transpose2(EUg(1,1,l),auxmat(1,1))
5347 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5348 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5352 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5353 & EAEAderx(1,1,lll,kkk,iii,2))
5358 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5359 C They are needed only when the fifth- or the sixth-order cumulants are
5361 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
5362 call transpose2(AEA(1,1,1),auxmat(1,1))
5363 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5364 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5365 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5366 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5367 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5368 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5369 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5370 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5371 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5372 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5373 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5374 call transpose2(AEA(1,1,2),auxmat(1,1))
5375 call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
5376 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
5377 call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
5378 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5379 call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
5380 call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
5381 call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
5382 call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
5383 call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
5384 call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
5385 call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
5386 C Calculate the Cartesian derivatives of the vectors.
5390 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5391 call matvec2(auxmat(1,1),b1(1,iti),
5392 & AEAb1derx(1,lll,kkk,iii,1,1))
5393 call matvec2(auxmat(1,1),Ub2(1,i),
5394 & AEAb2derx(1,lll,kkk,iii,1,1))
5395 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5396 & AEAb1derx(1,lll,kkk,iii,2,1))
5397 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5398 & AEAb2derx(1,lll,kkk,iii,2,1))
5399 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5400 call matvec2(auxmat(1,1),b1(1,itj),
5401 & AEAb1derx(1,lll,kkk,iii,1,2))
5402 call matvec2(auxmat(1,1),Ub2(1,j),
5403 & AEAb2derx(1,lll,kkk,iii,1,2))
5404 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
5405 & AEAb1derx(1,lll,kkk,iii,2,2))
5406 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
5407 & AEAb2derx(1,lll,kkk,iii,2,2))
5414 C Antiparallel orientation of the two CA-CA-CA frames.
5416 iti=itortyp(itype(i))
5420 itk1=itortyp(itype(k+1))
5421 itl=itortyp(itype(l))
5422 itj=itortyp(itype(j))
5423 if (j.lt.nres-1) then
5424 itj1=itortyp(itype(j+1))
5428 C A2 kernel(j-1)T A1T
5429 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5430 & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
5431 & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
5432 C Following matrices are needed only for 6-th order cumulants
5433 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5434 & j.eq.i+4 .and. l.eq.i+3)) THEN
5435 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5436 & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
5437 & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
5438 call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5439 & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
5440 & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
5441 & ADtEAderx(1,1,1,1,1,1))
5442 call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
5443 & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
5444 & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
5445 & ADtEA1derx(1,1,1,1,1,1))
5447 C End 6-th order cumulants
5448 call transpose2(EUgder(1,1,k),auxmat(1,1))
5449 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
5450 call transpose2(EUg(1,1,k),auxmat(1,1))
5451 call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
5452 call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
5456 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5457 & EAEAderx(1,1,lll,kkk,iii,1))
5461 C A2T kernel(i+1)T A1
5462 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5463 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
5464 & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
5465 C Following matrices are needed only for 6-th order cumulants
5466 IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
5467 & j.eq.i+4 .and. l.eq.i+3)) THEN
5468 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5469 & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
5470 & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
5471 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5472 & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
5473 & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
5474 & ADtEAderx(1,1,1,1,1,2))
5475 call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
5476 & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
5477 & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
5478 & ADtEA1derx(1,1,1,1,1,2))
5480 C End 6-th order cumulants
5481 call transpose2(EUgder(1,1,j),auxmat(1,1))
5482 call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
5483 call transpose2(EUg(1,1,j),auxmat(1,1))
5484 call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
5485 call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
5489 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5490 & EAEAderx(1,1,lll,kkk,iii,2))
5495 C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
5496 C They are needed only when the fifth- or the sixth-order cumulants are
5498 IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
5499 & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
5500 call transpose2(AEA(1,1,1),auxmat(1,1))
5501 call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
5502 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
5503 call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
5504 call transpose2(AEAderg(1,1,1),auxmat(1,1))
5505 call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
5506 call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
5507 call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
5508 call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
5509 call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
5510 call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
5511 call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
5512 call transpose2(AEA(1,1,2),auxmat(1,1))
5513 call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
5514 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
5515 call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
5516 call transpose2(AEAderg(1,1,2),auxmat(1,1))
5517 call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
5518 call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
5519 call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
5520 call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
5521 call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
5522 call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
5523 call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
5524 C Calculate the Cartesian derivatives of the vectors.
5528 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
5529 call matvec2(auxmat(1,1),b1(1,iti),
5530 & AEAb1derx(1,lll,kkk,iii,1,1))
5531 call matvec2(auxmat(1,1),Ub2(1,i),
5532 & AEAb2derx(1,lll,kkk,iii,1,1))
5533 call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
5534 & AEAb1derx(1,lll,kkk,iii,2,1))
5535 call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
5536 & AEAb2derx(1,lll,kkk,iii,2,1))
5537 call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
5538 call matvec2(auxmat(1,1),b1(1,itl),
5539 & AEAb1derx(1,lll,kkk,iii,1,2))
5540 call matvec2(auxmat(1,1),Ub2(1,l),
5541 & AEAb2derx(1,lll,kkk,iii,1,2))
5542 call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),
5543 & AEAb1derx(1,lll,kkk,iii,2,2))
5544 call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
5545 & AEAb2derx(1,lll,kkk,iii,2,2))
5554 C---------------------------------------------------------------------------
5555 subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
5556 & KK,KKderg,AKA,AKAderg,AKAderx)
5560 double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
5561 & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
5562 & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
5567 call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
5569 call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
5572 cd if (lprn) write (2,*) 'In kernel'
5574 cd if (lprn) write (2,*) 'kkk=',kkk
5576 call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
5577 & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
5579 cd write (2,*) 'lll=',lll
5580 cd write (2,*) 'iii=1'
5582 cd write (2,'(3(2f10.5),5x)')
5583 cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
5586 call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
5587 & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
5589 cd write (2,*) 'lll=',lll
5590 cd write (2,*) 'iii=2'
5592 cd write (2,'(3(2f10.5),5x)')
5593 cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
5600 C---------------------------------------------------------------------------
5601 double precision function eello4(i,j,k,l,jj,kk)
5602 implicit real*8 (a-h,o-z)
5603 include 'DIMENSIONS'
5604 include 'sizesclu.dat'
5605 include 'COMMON.IOUNITS'
5606 include 'COMMON.CHAIN'
5607 include 'COMMON.DERIV'
5608 include 'COMMON.INTERACT'
5609 include 'COMMON.CONTACTS'
5610 include 'COMMON.TORSION'
5611 include 'COMMON.VAR'
5612 include 'COMMON.GEO'
5613 double precision pizda(2,2),ggg1(3),ggg2(3)
5614 cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
5618 cd print *,'eello4:',i,j,k,l,jj,kk
5619 cd write (2,*) 'i',i,' j',j,' k',k,' l',l
5620 cd call checkint4(i,j,k,l,jj,kk,eel4_num)
5621 cold eij=facont_hb(jj,i)
5622 cold ekl=facont_hb(kk,k)
5624 eel4=-EAEA(1,1,1)-EAEA(2,2,1)
5626 cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
5627 gcorr_loc(k-1)=gcorr_loc(k-1)
5628 & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
5630 gcorr_loc(l-1)=gcorr_loc(l-1)
5631 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5633 gcorr_loc(j-1)=gcorr_loc(j-1)
5634 & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
5639 derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
5640 & -EAEAderx(2,2,lll,kkk,iii,1)
5641 cd derx(lll,kkk,iii)=0.0d0
5645 cd gcorr_loc(l-1)=0.0d0
5646 cd gcorr_loc(j-1)=0.0d0
5647 cd gcorr_loc(k-1)=0.0d0
5649 cd write (iout,*)'Contacts have occurred for peptide groups',
5650 cd & i,j,' fcont:',eij,' eij',' and ',k,l,
5651 cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
5652 if (j.lt.nres-1) then
5659 if (l.lt.nres-1) then
5667 cold ghalf=0.5d0*eel4*ekl*gacont_hbr(ll,jj,i)
5668 ggg1(ll)=eel4*g_contij(ll,1)
5669 ggg2(ll)=eel4*g_contij(ll,2)
5670 ghalf=0.5d0*ggg1(ll)
5672 gradcorr(ll,i)=gradcorr(ll,i)+ghalf+ekont*derx(ll,2,1)
5673 gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
5674 gradcorr(ll,j)=gradcorr(ll,j)+ghalf+ekont*derx(ll,4,1)
5675 gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
5676 cold ghalf=0.5d0*eel4*eij*gacont_hbr(ll,kk,k)
5677 ghalf=0.5d0*ggg2(ll)
5679 gradcorr(ll,k)=gradcorr(ll,k)+ghalf+ekont*derx(ll,2,2)
5680 gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
5681 gradcorr(ll,l)=gradcorr(ll,l)+ghalf+ekont*derx(ll,4,2)
5682 gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
5687 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*ekl*gacont_hbr(ll,jj,i)
5688 gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
5693 cold gradcorr(ll,m)=gradcorr(ll,m)+eel4*eij*gacont_hbr(ll,kk,k)
5694 gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
5700 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
5705 gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
5709 cd write (2,*) iii,gcorr_loc(iii)
5713 cd write (2,*) 'ekont',ekont
5714 cd write (iout,*) 'eello4',ekont*eel4
5717 C---------------------------------------------------------------------------
5718 double precision function eello5(i,j,k,l,jj,kk)
5719 implicit real*8 (a-h,o-z)
5720 include 'DIMENSIONS'
5721 include 'sizesclu.dat'
5722 include 'COMMON.IOUNITS'
5723 include 'COMMON.CHAIN'
5724 include 'COMMON.DERIV'
5725 include 'COMMON.INTERACT'
5726 include 'COMMON.CONTACTS'
5727 include 'COMMON.TORSION'
5728 include 'COMMON.VAR'
5729 include 'COMMON.GEO'
5730 double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
5731 double precision ggg1(3),ggg2(3)
5732 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5737 C /l\ / \ \ / \ / \ / C
5738 C / \ / \ \ / \ / \ / C
5739 C j| o |l1 | o | o| o | | o |o C
5740 C \ |/k\| |/ \| / |/ \| |/ \| C
5741 C \i/ \ / \ / / \ / \ C
5743 C (I) (II) (III) (IV) C
5745 C eello5_1 eello5_2 eello5_3 eello5_4 C
5747 C Antiparallel chains C
5750 C /j\ / \ \ / \ / \ / C
5751 C / \ / \ \ / \ / \ / C
5752 C j1| o |l | o | o| o | | o |o C
5753 C \ |/k\| |/ \| / |/ \| |/ \| C
5754 C \i/ \ / \ / / \ / \ C
5756 C (I) (II) (III) (IV) C
5758 C eello5_1 eello5_2 eello5_3 eello5_4 C
5760 C o denotes a local interaction, vertical lines an electrostatic interaction. C
5762 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
5763 cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
5768 cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
5770 itk=itortyp(itype(k))
5771 itl=itortyp(itype(l))
5772 itj=itortyp(itype(j))
5777 cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
5778 cd & eel5_3_num,eel5_4_num)
5782 derx(lll,kkk,iii)=0.0d0
5786 cd eij=facont_hb(jj,i)
5787 cd ekl=facont_hb(kk,k)
5789 cd write (iout,*)'Contacts have occurred for peptide groups',
5790 cd & i,j,' fcont:',eij,' eij',' and ',k,l
5792 C Contribution from the graph I.
5793 cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
5794 cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
5795 call transpose2(EUg(1,1,k),auxmat(1,1))
5796 call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
5797 vv(1)=pizda(1,1)-pizda(2,2)
5798 vv(2)=pizda(1,2)+pizda(2,1)
5799 eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
5800 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5802 C Explicit gradient in virtual-dihedral angles.
5803 if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
5804 & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
5805 & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
5806 call transpose2(EUgder(1,1,k),auxmat1(1,1))
5807 call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
5808 vv(1)=pizda(1,1)-pizda(2,2)
5809 vv(2)=pizda(1,2)+pizda(2,1)
5810 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5811 & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
5812 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5813 call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
5814 vv(1)=pizda(1,1)-pizda(2,2)
5815 vv(2)=pizda(1,2)+pizda(2,1)
5817 if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
5818 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5819 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5821 if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
5822 & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
5823 & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
5825 C Cartesian gradient
5829 call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
5831 vv(1)=pizda(1,1)-pizda(2,2)
5832 vv(2)=pizda(1,2)+pizda(2,1)
5833 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5834 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
5835 & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
5842 C Contribution from graph II
5843 call transpose2(EE(1,1,itk),auxmat(1,1))
5844 call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
5845 vv(1)=pizda(1,1)+pizda(2,2)
5846 vv(2)=pizda(2,1)-pizda(1,2)
5847 eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk))
5848 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5850 C Explicit gradient in virtual-dihedral angles.
5851 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5852 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
5853 call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
5854 vv(1)=pizda(1,1)+pizda(2,2)
5855 vv(2)=pizda(2,1)-pizda(1,2)
5857 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5858 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5859 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5861 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5862 & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk))
5863 & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
5865 C Cartesian gradient
5869 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
5871 vv(1)=pizda(1,1)+pizda(2,2)
5872 vv(2)=pizda(2,1)-pizda(1,2)
5873 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5874 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk))
5875 & -0.5d0*scalar2(vv(1),Ctobr(1,k))
5884 C Parallel orientation
5885 C Contribution from graph III
5886 call transpose2(EUg(1,1,l),auxmat(1,1))
5887 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
5888 vv(1)=pizda(1,1)-pizda(2,2)
5889 vv(2)=pizda(1,2)+pizda(2,1)
5890 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
5891 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
5893 C Explicit gradient in virtual-dihedral angles.
5894 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5895 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
5896 & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
5897 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
5898 vv(1)=pizda(1,1)-pizda(2,2)
5899 vv(2)=pizda(1,2)+pizda(2,1)
5900 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5901 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
5902 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
5903 call transpose2(EUgder(1,1,l),auxmat1(1,1))
5904 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
5905 vv(1)=pizda(1,1)-pizda(2,2)
5906 vv(2)=pizda(1,2)+pizda(2,1)
5907 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5908 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
5909 & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
5910 C Cartesian gradient
5914 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
5916 vv(1)=pizda(1,1)-pizda(2,2)
5917 vv(2)=pizda(1,2)+pizda(2,1)
5918 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5919 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
5920 & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
5926 C Contribution from graph IV
5928 call transpose2(EE(1,1,itl),auxmat(1,1))
5929 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
5930 vv(1)=pizda(1,1)+pizda(2,2)
5931 vv(2)=pizda(2,1)-pizda(1,2)
5932 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl))
5933 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
5935 C Explicit gradient in virtual-dihedral angles.
5936 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5937 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
5938 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
5939 vv(1)=pizda(1,1)+pizda(2,2)
5940 vv(2)=pizda(2,1)-pizda(1,2)
5941 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5942 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl))
5943 & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
5944 C Cartesian gradient
5948 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
5950 vv(1)=pizda(1,1)+pizda(2,2)
5951 vv(2)=pizda(2,1)-pizda(1,2)
5952 derx(lll,kkk,iii)=derx(lll,kkk,iii)
5953 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl))
5954 & -0.5d0*scalar2(vv(1),Ctobr(1,l))
5960 C Antiparallel orientation
5961 C Contribution from graph III
5963 call transpose2(EUg(1,1,j),auxmat(1,1))
5964 call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
5965 vv(1)=pizda(1,1)-pizda(2,2)
5966 vv(2)=pizda(1,2)+pizda(2,1)
5967 eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
5968 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
5970 C Explicit gradient in virtual-dihedral angles.
5971 g_corr5_loc(l-1)=g_corr5_loc(l-1)
5972 & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
5973 & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
5974 call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
5975 vv(1)=pizda(1,1)-pizda(2,2)
5976 vv(2)=pizda(1,2)+pizda(2,1)
5977 g_corr5_loc(k-1)=g_corr5_loc(k-1)
5978 & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
5979 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
5980 call transpose2(EUgder(1,1,j),auxmat1(1,1))
5981 call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
5982 vv(1)=pizda(1,1)-pizda(2,2)
5983 vv(2)=pizda(1,2)+pizda(2,1)
5984 g_corr5_loc(j-1)=g_corr5_loc(j-1)
5985 & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
5986 & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
5987 C Cartesian gradient
5991 call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
5993 vv(1)=pizda(1,1)-pizda(2,2)
5994 vv(2)=pizda(1,2)+pizda(2,1)
5995 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
5996 & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
5997 & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
6003 C Contribution from graph IV
6005 call transpose2(EE(1,1,itj),auxmat(1,1))
6006 call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
6007 vv(1)=pizda(1,1)+pizda(2,2)
6008 vv(2)=pizda(2,1)-pizda(1,2)
6009 eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj))
6010 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6012 C Explicit gradient in virtual-dihedral angles.
6013 g_corr5_loc(j-1)=g_corr5_loc(j-1)
6014 & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
6015 call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
6016 vv(1)=pizda(1,1)+pizda(2,2)
6017 vv(2)=pizda(2,1)-pizda(1,2)
6018 g_corr5_loc(k-1)=g_corr5_loc(k-1)
6019 & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj))
6020 & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
6021 C Cartesian gradient
6025 call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
6027 vv(1)=pizda(1,1)+pizda(2,2)
6028 vv(2)=pizda(2,1)-pizda(1,2)
6029 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
6030 & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj))
6031 & -0.5d0*scalar2(vv(1),Ctobr(1,j))
6038 eel5=eello5_1+eello5_2+eello5_3+eello5_4
6039 cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
6040 cd write (2,*) 'ijkl',i,j,k,l
6041 cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
6042 cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
6044 cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
6045 cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
6046 cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
6047 cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
6049 if (j.lt.nres-1) then
6056 if (l.lt.nres-1) then
6066 cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
6068 ggg1(ll)=eel5*g_contij(ll,1)
6069 ggg2(ll)=eel5*g_contij(ll,2)
6070 cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
6071 ghalf=0.5d0*ggg1(ll)
6073 gradcorr5(ll,i)=gradcorr5(ll,i)+ghalf+ekont*derx(ll,2,1)
6074 gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
6075 gradcorr5(ll,j)=gradcorr5(ll,j)+ghalf+ekont*derx(ll,4,1)
6076 gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
6077 cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
6078 ghalf=0.5d0*ggg2(ll)
6080 gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
6081 gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
6082 gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
6083 gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
6088 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
6089 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
6094 cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
6095 gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
6101 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
6106 gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
6110 cd write (2,*) iii,g_corr5_loc(iii)
6114 cd write (2,*) 'ekont',ekont
6115 cd write (iout,*) 'eello5',ekont*eel5
6118 c--------------------------------------------------------------------------
6119 double precision function eello6(i,j,k,l,jj,kk)
6120 implicit real*8 (a-h,o-z)
6121 include 'DIMENSIONS'
6122 include 'sizesclu.dat'
6123 include 'COMMON.IOUNITS'
6124 include 'COMMON.CHAIN'
6125 include 'COMMON.DERIV'
6126 include 'COMMON.INTERACT'
6127 include 'COMMON.CONTACTS'
6128 include 'COMMON.TORSION'
6129 include 'COMMON.VAR'
6130 include 'COMMON.GEO'
6131 include 'COMMON.FFIELD'
6132 double precision ggg1(3),ggg2(3)
6133 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6138 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6146 cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
6147 cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
6151 derx(lll,kkk,iii)=0.0d0
6155 cd eij=facont_hb(jj,i)
6156 cd ekl=facont_hb(kk,k)
6162 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6163 eello6_2=eello6_graph1(j,i,l,k,2,.false.)
6164 eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
6165 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6166 eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
6167 eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
6169 eello6_1=eello6_graph1(i,j,k,l,1,.false.)
6170 eello6_2=eello6_graph1(l,k,j,i,2,.true.)
6171 eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
6172 eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
6173 if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
6174 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6178 eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
6180 C If turn contributions are considered, they will be handled separately.
6181 eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
6182 cd write(iout,*) 'eello6_1',eello6_1,' eel6_1_num',16*eel6_1_num
6183 cd write(iout,*) 'eello6_2',eello6_2,' eel6_2_num',16*eel6_2_num
6184 cd write(iout,*) 'eello6_3',eello6_3,' eel6_3_num',16*eel6_3_num
6185 cd write(iout,*) 'eello6_4',eello6_4,' eel6_4_num',16*eel6_4_num
6186 cd write(iout,*) 'eello6_5',eello6_5,' eel6_5_num',16*eel6_5_num
6187 cd write(iout,*) 'eello6_6',eello6_6,' eel6_6_num',16*eel6_6_num
6190 if (j.lt.nres-1) then
6197 if (l.lt.nres-1) then
6205 ggg1(ll)=eel6*g_contij(ll,1)
6206 ggg2(ll)=eel6*g_contij(ll,2)
6207 cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
6208 ghalf=0.5d0*ggg1(ll)
6210 gradcorr6(ll,i)=gradcorr6(ll,i)+ghalf+ekont*derx(ll,2,1)
6211 gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
6212 gradcorr6(ll,j)=gradcorr6(ll,j)+ghalf+ekont*derx(ll,4,1)
6213 gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
6214 ghalf=0.5d0*ggg2(ll)
6215 cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
6217 gradcorr6(ll,k)=gradcorr6(ll,k)+ghalf+ekont*derx(ll,2,2)
6218 gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
6219 gradcorr6(ll,l)=gradcorr6(ll,l)+ghalf+ekont*derx(ll,4,2)
6220 gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
6225 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
6226 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
6231 cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
6232 gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
6238 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
6243 gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
6247 cd write (2,*) iii,g_corr6_loc(iii)
6251 cd write (2,*) 'ekont',ekont
6252 cd write (iout,*) 'eello6',ekont*eel6
6255 c--------------------------------------------------------------------------
6256 double precision function eello6_graph1(i,j,k,l,imat,swap)
6257 implicit real*8 (a-h,o-z)
6258 include 'DIMENSIONS'
6259 include 'sizesclu.dat'
6260 include 'COMMON.IOUNITS'
6261 include 'COMMON.CHAIN'
6262 include 'COMMON.DERIV'
6263 include 'COMMON.INTERACT'
6264 include 'COMMON.CONTACTS'
6265 include 'COMMON.TORSION'
6266 include 'COMMON.VAR'
6267 include 'COMMON.GEO'
6268 double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
6272 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6274 C Parallel Antiparallel C
6280 C \ j|/k\| / \ |/k\|l / C
6285 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6286 itk=itortyp(itype(k))
6287 s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
6288 s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
6289 s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
6290 call transpose2(EUgC(1,1,k),auxmat(1,1))
6291 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6292 vv1(1)=pizda1(1,1)-pizda1(2,2)
6293 vv1(2)=pizda1(1,2)+pizda1(2,1)
6294 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6295 vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
6296 vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
6297 s5=scalar2(vv(1),Dtobr2(1,i))
6298 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
6299 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
6300 if (.not. calc_grad) return
6301 if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
6302 & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
6303 & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
6304 & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
6305 & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
6306 & +scalar2(vv(1),Dtobr2der(1,i)))
6307 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
6308 vv1(1)=pizda1(1,1)-pizda1(2,2)
6309 vv1(2)=pizda1(1,2)+pizda1(2,1)
6310 vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
6311 vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
6313 g_corr6_loc(l-1)=g_corr6_loc(l-1)
6314 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6315 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6316 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6317 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6319 g_corr6_loc(j-1)=g_corr6_loc(j-1)
6320 & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
6321 & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
6322 & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
6323 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
6325 call transpose2(EUgCder(1,1,k),auxmat(1,1))
6326 call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
6327 vv1(1)=pizda1(1,1)-pizda1(2,2)
6328 vv1(2)=pizda1(1,2)+pizda1(2,1)
6329 if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
6330 & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
6331 & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
6332 & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
6341 s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
6342 s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
6343 s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
6344 call transpose2(EUgC(1,1,k),auxmat(1,1))
6345 call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6347 vv1(1)=pizda1(1,1)-pizda1(2,2)
6348 vv1(2)=pizda1(1,2)+pizda1(2,1)
6349 s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
6350 vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk)
6351 & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
6352 vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk)
6353 & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
6354 s5=scalar2(vv(1),Dtobr2(1,i))
6355 derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
6361 c----------------------------------------------------------------------------
6362 double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
6363 implicit real*8 (a-h,o-z)
6364 include 'DIMENSIONS'
6365 include 'sizesclu.dat'
6366 include 'COMMON.IOUNITS'
6367 include 'COMMON.CHAIN'
6368 include 'COMMON.DERIV'
6369 include 'COMMON.INTERACT'
6370 include 'COMMON.CONTACTS'
6371 include 'COMMON.TORSION'
6372 include 'COMMON.VAR'
6373 include 'COMMON.GEO'
6375 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6376 & auxvec1(2),auxvec2(1),auxmat1(2,2)
6379 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6381 C Parallel Antiparallel C
6387 C \ j|/k\| \ |/k\|l C
6392 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6393 cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
6394 C AL 7/4/01 s1 would occur in the sixth-order moment,
6395 C but not in a cluster cumulant
6397 s1=dip(1,jj,i)*dip(1,kk,k)
6399 call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
6400 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6401 call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
6402 s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
6403 call transpose2(EUg(1,1,k),auxmat(1,1))
6404 call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
6405 vv(1)=pizda(1,1)-pizda(2,2)
6406 vv(2)=pizda(1,2)+pizda(2,1)
6407 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6408 cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6410 eello6_graph2=-(s1+s2+s3+s4)
6412 eello6_graph2=-(s2+s3+s4)
6415 if (.not. calc_grad) return
6416 C Derivatives in gamma(i-1)
6419 s1=dipderg(1,jj,i)*dip(1,kk,k)
6421 s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6422 call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
6423 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6424 s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6426 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6428 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6430 c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
6432 C Derivatives in gamma(k-1)
6434 s1=dip(1,jj,i)*dipderg(1,kk,k)
6436 call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
6437 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6438 call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
6439 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6440 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6441 call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
6442 vv(1)=pizda(1,1)-pizda(2,2)
6443 vv(2)=pizda(1,2)+pizda(2,1)
6444 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6446 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6448 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6450 c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
6451 C Derivatives in gamma(j-1) or gamma(l-1)
6454 s1=dipderg(3,jj,i)*dip(1,kk,k)
6456 call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
6457 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6458 s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
6459 call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
6460 vv(1)=pizda(1,1)-pizda(2,2)
6461 vv(2)=pizda(1,2)+pizda(2,1)
6462 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6465 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6467 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6470 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
6471 c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
6473 C Derivatives in gamma(l-1) or gamma(j-1)
6476 s1=dip(1,jj,i)*dipderg(3,kk,k)
6478 call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
6479 s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
6480 call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
6481 s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
6482 call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
6483 vv(1)=pizda(1,1)-pizda(2,2)
6484 vv(2)=pizda(1,2)+pizda(2,1)
6485 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6488 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
6490 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
6493 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
6494 c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
6496 C Cartesian derivatives.
6498 write (2,*) 'In eello6_graph2'
6500 write (2,*) 'iii=',iii
6502 write (2,*) 'kkk=',kkk
6504 write (2,'(3(2f10.5),5x)')
6505 & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
6515 s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
6517 s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
6520 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
6522 s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
6523 call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
6525 s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
6526 call transpose2(EUg(1,1,k),auxmat(1,1))
6527 call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
6529 vv(1)=pizda(1,1)-pizda(2,2)
6530 vv(2)=pizda(1,2)+pizda(2,1)
6531 s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
6532 cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
6534 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6536 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6539 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6541 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6548 c----------------------------------------------------------------------------
6549 double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
6550 implicit real*8 (a-h,o-z)
6551 include 'DIMENSIONS'
6552 include 'sizesclu.dat'
6553 include 'COMMON.IOUNITS'
6554 include 'COMMON.CHAIN'
6555 include 'COMMON.DERIV'
6556 include 'COMMON.INTERACT'
6557 include 'COMMON.CONTACTS'
6558 include 'COMMON.TORSION'
6559 include 'COMMON.VAR'
6560 include 'COMMON.GEO'
6561 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
6563 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6565 C Parallel Antiparallel C
6571 C j|/k\| / |/k\|l / C
6576 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6578 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6579 C energy moment and not to the cluster cumulant.
6580 iti=itortyp(itype(i))
6581 if (j.lt.nres-1) then
6582 itj1=itortyp(itype(j+1))
6586 itk=itortyp(itype(k))
6587 itk1=itortyp(itype(k+1))
6588 if (l.lt.nres-1) then
6589 itl1=itortyp(itype(l+1))
6594 s1=dip(4,jj,i)*dip(4,kk,k)
6596 call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
6597 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6598 call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
6599 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6600 call transpose2(EE(1,1,itk),auxmat(1,1))
6601 call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
6602 vv(1)=pizda(1,1)+pizda(2,2)
6603 vv(2)=pizda(2,1)-pizda(1,2)
6604 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6605 cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6607 eello6_graph3=-(s1+s2+s3+s4)
6609 eello6_graph3=-(s2+s3+s4)
6612 if (.not. calc_grad) return
6613 C Derivatives in gamma(k-1)
6614 call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
6615 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6616 s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
6617 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
6618 C Derivatives in gamma(l-1)
6619 call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
6620 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6621 call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
6622 vv(1)=pizda(1,1)+pizda(2,2)
6623 vv(2)=pizda(2,1)-pizda(1,2)
6624 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6625 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6626 C Cartesian derivatives.
6632 s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
6634 s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
6637 call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),
6639 s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
6640 call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),
6642 s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
6643 call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
6645 vv(1)=pizda(1,1)+pizda(2,2)
6646 vv(2)=pizda(2,1)-pizda(1,2)
6647 s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
6649 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6651 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6654 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6656 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6658 c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
6664 c----------------------------------------------------------------------------
6665 double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
6666 implicit real*8 (a-h,o-z)
6667 include 'DIMENSIONS'
6668 include 'sizesclu.dat'
6669 include 'COMMON.IOUNITS'
6670 include 'COMMON.CHAIN'
6671 include 'COMMON.DERIV'
6672 include 'COMMON.INTERACT'
6673 include 'COMMON.CONTACTS'
6674 include 'COMMON.TORSION'
6675 include 'COMMON.VAR'
6676 include 'COMMON.GEO'
6677 include 'COMMON.FFIELD'
6678 double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
6679 & auxvec1(2),auxmat1(2,2)
6681 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6683 C Parallel Antiparallel C
6689 C \ j|/k\| \ |/k\|l C
6694 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
6696 C 4/7/01 AL Component s1 was removed, because it pertains to the respective
6697 C energy moment and not to the cluster cumulant.
6698 cd write (2,*) 'eello_graph4: wturn6',wturn6
6699 iti=itortyp(itype(i))
6700 itj=itortyp(itype(j))
6701 if (j.lt.nres-1) then
6702 itj1=itortyp(itype(j+1))
6706 itk=itortyp(itype(k))
6707 if (k.lt.nres-1) then
6708 itk1=itortyp(itype(k+1))
6712 itl=itortyp(itype(l))
6713 if (l.lt.nres-1) then
6714 itl1=itortyp(itype(l+1))
6718 cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
6719 cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
6720 cd & ' itl',itl,' itl1',itl1
6723 s1=dip(3,jj,i)*dip(3,kk,k)
6725 s1=dip(2,jj,j)*dip(2,kk,l)
6728 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
6729 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6731 call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
6732 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6734 call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
6735 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6737 call transpose2(EUg(1,1,k),auxmat(1,1))
6738 call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
6739 vv(1)=pizda(1,1)-pizda(2,2)
6740 vv(2)=pizda(2,1)+pizda(1,2)
6741 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6742 cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
6744 eello6_graph4=-(s1+s2+s3+s4)
6746 eello6_graph4=-(s2+s3+s4)
6748 if (.not. calc_grad) return
6749 C Derivatives in gamma(i-1)
6753 s1=dipderg(2,jj,i)*dip(3,kk,k)
6755 s1=dipderg(4,jj,j)*dip(2,kk,l)
6758 s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
6760 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
6761 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6763 call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
6764 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6766 s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
6767 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6768 cd write (2,*) 'turn6 derivatives'
6770 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
6772 gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
6776 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
6778 g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
6782 C Derivatives in gamma(k-1)
6785 s1=dip(3,jj,i)*dipderg(2,kk,k)
6787 s1=dip(2,jj,j)*dipderg(4,kk,l)
6790 call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
6791 s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
6793 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
6794 s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
6796 call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
6797 s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
6799 call transpose2(EUgder(1,1,k),auxmat1(1,1))
6800 call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
6801 vv(1)=pizda(1,1)-pizda(2,2)
6802 vv(2)=pizda(2,1)+pizda(1,2)
6803 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6804 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6806 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
6808 gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
6812 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
6814 g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
6817 C Derivatives in gamma(j-1) or gamma(l-1)
6818 if (l.eq.j+1 .and. l.gt.1) then
6819 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6820 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6821 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6822 vv(1)=pizda(1,1)-pizda(2,2)
6823 vv(2)=pizda(2,1)+pizda(1,2)
6824 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6825 g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
6826 else if (j.gt.1) then
6827 call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
6828 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6829 call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
6830 vv(1)=pizda(1,1)-pizda(2,2)
6831 vv(2)=pizda(2,1)+pizda(1,2)
6832 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6833 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6834 gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
6836 g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
6839 C Cartesian derivatives.
6846 s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
6848 s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
6852 s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
6854 s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
6858 call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
6860 s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
6862 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6863 & b1(1,itj1),auxvec(1))
6864 s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
6866 call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
6867 & b1(1,itl1),auxvec(1))
6868 s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
6870 call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
6872 vv(1)=pizda(1,1)-pizda(2,2)
6873 vv(2)=pizda(2,1)+pizda(1,2)
6874 s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
6876 if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
6878 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6881 derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
6884 derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
6887 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
6889 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
6891 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6895 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
6897 derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
6900 derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
6902 derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
6910 c----------------------------------------------------------------------------
6911 double precision function eello_turn6(i,jj,kk)
6912 implicit real*8 (a-h,o-z)
6913 include 'DIMENSIONS'
6914 include 'sizesclu.dat'
6915 include 'COMMON.IOUNITS'
6916 include 'COMMON.CHAIN'
6917 include 'COMMON.DERIV'
6918 include 'COMMON.INTERACT'
6919 include 'COMMON.CONTACTS'
6920 include 'COMMON.TORSION'
6921 include 'COMMON.VAR'
6922 include 'COMMON.GEO'
6923 double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
6924 & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
6926 double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
6927 & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
6928 C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
6929 C the respective energy moment and not to the cluster cumulant.
6934 iti=itortyp(itype(i))
6935 itk=itortyp(itype(k))
6936 itk1=itortyp(itype(k+1))
6937 itl=itortyp(itype(l))
6938 itj=itortyp(itype(j))
6939 cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
6940 cd write (2,*) 'i',i,' k',k,' j',j,' l',l
6941 cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
6946 cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
6948 cd call checkint_turn6(i,jj,kk,eel_turn6_num)
6952 derx_turn(lll,kkk,iii)=0.0d0
6959 eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
6961 cd write (2,*) 'eello6_5',eello6_5
6963 call transpose2(AEA(1,1,1),auxmat(1,1))
6964 call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
6965 ss1=scalar2(Ub2(1,i+2),b1(1,itl))
6966 s1 = (auxmat(1,1)+auxmat(2,2))*ss1
6970 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
6971 call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
6972 s2 = scalar2(b1(1,itk),vtemp1(1))
6974 call transpose2(AEA(1,1,2),atemp(1,1))
6975 call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
6976 call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
6977 s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
6981 call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
6982 call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
6983 s12 = scalar2(Ub2(1,i+2),vtemp3(1))
6985 call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
6986 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
6987 call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
6988 call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
6989 ss13 = scalar2(b1(1,itk),vtemp4(1))
6990 s13 = (gtemp(1,1)+gtemp(2,2))*ss13
6994 c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
7000 eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
7002 C Derivatives in gamma(i+2)
7004 call transpose2(AEA(1,1,1),auxmatd(1,1))
7005 call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7006 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7007 call transpose2(AEAderg(1,1,2),atempd(1,1))
7008 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7009 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7013 call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
7014 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7015 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7021 gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
7022 C Derivatives in gamma(i+3)
7024 call transpose2(AEA(1,1,1),auxmatd(1,1))
7025 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7026 ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
7027 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
7031 call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
7032 call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
7033 s2d = scalar2(b1(1,itk),vtemp1d(1))
7035 call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
7036 s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
7038 s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
7040 call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
7041 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7042 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7052 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7053 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7055 gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
7056 & -0.5d0*ekont*(s2d+s12d)
7058 C Derivatives in gamma(i+4)
7059 call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
7060 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7061 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7063 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
7064 call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
7065 s13d = (gtempd(1,1)+gtempd(2,2))*ss13
7075 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
7077 gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
7079 C Derivatives in gamma(i+5)
7081 call transpose2(AEAderg(1,1,1),auxmatd(1,1))
7082 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7083 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7087 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
7088 call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
7089 s2d = scalar2(b1(1,itk),vtemp1d(1))
7091 call transpose2(AEA(1,1,2),atempd(1,1))
7092 call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
7093 s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
7097 call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
7098 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7100 call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
7101 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7102 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7112 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7113 & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
7115 gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
7116 & -0.5d0*ekont*(s2d+s12d)
7118 C Cartesian derivatives
7123 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
7124 call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
7125 s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
7129 call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
7130 call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
7132 s2d = scalar2(b1(1,itk),vtemp1d(1))
7134 call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
7135 call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
7136 s8d = -(atempd(1,1)+atempd(2,2))*
7137 & scalar2(cc(1,1,itl),vtemp2(1))
7141 call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
7143 call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
7144 s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
7151 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7154 derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
7158 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7159 & - 0.5d0*(s8d+s12d)
7161 derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
7170 call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
7172 call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
7173 call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
7174 s13d=(gtempd(1,1)+gtempd(2,2))*ss13
7175 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
7176 call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
7178 ss13d = scalar2(b1(1,itk),vtemp4d(1))
7179 s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
7180 derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
7184 cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
7185 cd & 16*eel_turn6_num
7187 if (j.lt.nres-1) then
7194 if (l.lt.nres-1) then
7202 ggg1(ll)=eel_turn6*g_contij(ll,1)
7203 ggg2(ll)=eel_turn6*g_contij(ll,2)
7204 ghalf=0.5d0*ggg1(ll)
7206 gcorr6_turn(ll,i)=gcorr6_turn(ll,i)+ghalf
7207 & +ekont*derx_turn(ll,2,1)
7208 gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
7209 gcorr6_turn(ll,j)=gcorr6_turn(ll,j)+ghalf
7210 & +ekont*derx_turn(ll,4,1)
7211 gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
7212 ghalf=0.5d0*ggg2(ll)
7214 gcorr6_turn(ll,k)=gcorr6_turn(ll,k)+ghalf
7215 & +ekont*derx_turn(ll,2,2)
7216 gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
7217 gcorr6_turn(ll,l)=gcorr6_turn(ll,l)+ghalf
7218 & +ekont*derx_turn(ll,4,2)
7219 gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
7224 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
7229 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
7235 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
7240 gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
7244 cd write (2,*) iii,g_corr6_loc(iii)
7247 eello_turn6=ekont*eel_turn6
7248 cd write (2,*) 'ekont',ekont
7249 cd write (2,*) 'eel_turn6',ekont*eel_turn6
7252 crc-------------------------------------------------
7253 SUBROUTINE MATVEC2(A1,V1,V2)
7254 implicit real*8 (a-h,o-z)
7255 include 'DIMENSIONS'
7256 DIMENSION A1(2,2),V1(2),V2(2)
7260 c 3 VI=VI+A1(I,K)*V1(K)
7264 vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
7265 vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
7270 C---------------------------------------
7271 SUBROUTINE MATMAT2(A1,A2,A3)
7272 implicit real*8 (a-h,o-z)
7273 include 'DIMENSIONS'
7274 DIMENSION A1(2,2),A2(2,2),A3(2,2)
7275 c DIMENSION AI3(2,2)
7279 c A3IJ=A3IJ+A1(I,K)*A2(K,J)
7285 ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
7286 ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
7287 ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
7288 ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
7296 c-------------------------------------------------------------------------
7297 double precision function scalar2(u,v)
7299 double precision u(2),v(2)
7302 scalar2=u(1)*v(1)+u(2)*v(2)
7306 C-----------------------------------------------------------------------------
7308 subroutine transpose2(a,at)
7310 double precision a(2,2),at(2,2)
7317 c--------------------------------------------------------------------------
7318 subroutine transpose(n,a,at)
7321 double precision a(n,n),at(n,n)
7329 C---------------------------------------------------------------------------
7330 subroutine prodmat3(a1,a2,kk,transp,prod)
7333 double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
7335 crc double precision auxmat(2,2),prod_(2,2)
7338 crc call transpose2(kk(1,1),auxmat(1,1))
7339 crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
7340 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7342 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
7343 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
7344 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
7345 & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
7346 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
7347 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
7348 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
7349 & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
7352 crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
7353 crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
7355 prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
7356 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
7357 prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
7358 & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
7359 prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
7360 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
7361 prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
7362 & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
7365 c call transpose2(a2(1,1),a2t(1,1))
7368 crc print *,((prod_(i,j),i=1,2),j=1,2)
7369 crc print *,((prod(i,j),i=1,2),j=1,2)
7373 C-----------------------------------------------------------------------------
7374 double precision function scalar(u,v)
7376 double precision u(3),v(3)