! print *,"before",ees,evdw1,ecorr
! print *,"before",ees,evdw1,ecorr
call ebond_nucl(estr_nucl)
call ebend_nucl(ebe_nucl)
call etor_nucl(etors_nucl)
call ebond_nucl(estr_nucl)
call ebend_nucl(ebe_nucl)
call etor_nucl(etors_nucl)
call epsb(evdwpsb,eelpsb)
call esb(esbloc)
call multibody_hb_nucl(ecorr_nucl,ecorr3_nucl,n_corr,n_corr1)
call epsb(evdwpsb,eelpsb)
call esb(esbloc)
call multibody_hb_nucl(ecorr_nucl,ecorr3_nucl,n_corr,n_corr1)
call eprot_sc_base(escbase)
call epep_sc_base(epepbase)
call eprot_sc_phosphate(escpho)
call eprot_pep_phosphate(epeppho)
call eprot_sc_base(escbase)
call epep_sc_base(epepbase)
call eprot_sc_phosphate(escpho)
call eprot_pep_phosphate(epeppho)
! call ecatcat(ecationcation)
! print *,"after ebend", ebe_nucl
#ifdef TIMING
! call ecatcat(ecationcation)
! print *,"after ebend", ebe_nucl
#ifdef TIMING
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+ sigm=dabs(aa_nucl(itypi,itypj)/bb_nucl(itypi,itypj))**(1.0D0/6.0D0)
+ epsi=bb_nucl(itypi,itypj)**2/aa_nucl(itypi,itypj)
write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
restyp(itypi,2),i,restyp(itypj,2),j, &
epsi,sigm,chi1,chi2,chip1,chip2, &
write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
restyp(itypi,2),i,restyp(itypj,2),j, &
epsi,sigm,chi1,chi2,chip1,chip2, &
- do i=itmp+1,itmp+nres_molec(i)-1
+! write(iout,*) "itmp",itmp
+ do i=itmp+1,itmp+nres_molec(5)-1
- do i=1,nres_molec(1)-1 ! loop over all peptide groups needs parralelization
+! do i=1,nres_molec(1)-1 ! loop over all peptide groups needs parralelization
+ do i=ibond_start,ibond_end
! cycle
if ((itype(i,1).eq.ntyp1).or.(itype(i+1,1).eq.ntyp1)) cycle ! leave dummy atoms
xi=0.5d0*(c(1,i)+c(1,i+1))
! cycle
if ((itype(i,1).eq.ntyp1).or.(itype(i+1,1).eq.ntyp1)) cycle ! leave dummy atoms
xi=0.5d0*(c(1,i)+c(1,i+1))
real(kind=8) :: evdw,sig0ij
real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
dist_temp, dist_init,aa,bb,ssgradlipi,ssgradlipj, &
real(kind=8) :: evdw,sig0ij
real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
dist_temp, dist_init,aa,bb,ssgradlipi,ssgradlipj, &
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
!c! write (*,*) "Gvdwc(",k,",",i,")=", gvdwc(k,i)
!c! write (*,*) "Gvdwc(",k,",",j,")=", gvdwc(k,j)
! alphapol1 = alphapol_scpho(itypi)
!c! write (*,*) "Gvdwc(",k,",",i,")=", gvdwc(k,i)
!c! write (*,*) "Gvdwc(",k,",",j,")=", gvdwc(k,j)
! alphapol1 = alphapol_scpho(itypi)
- dGCLdR = (-332.0d0 * Qij ) / Rhead_sq
+ dGCLdR = (-332.0d0 * Qij*dexp(-Rhead*alpha_sco)* &
+ (Rhead*alpha_sco+1) ) / Rhead_sq
+ if (energy_dec) write(iout,*) "ECL",ECL,Rhead,1.0/rij
else if (wqdip_scpho(2,itypi).gt.0.0d0) then
w1 = wqdip_scpho(1,itypi)
w2 = wqdip_scpho(2,itypi)
else if (wqdip_scpho(2,itypi).gt.0.0d0) then
w1 = wqdip_scpho(1,itypi)
w2 = wqdip_scpho(2,itypi)
Ecl = sparrow / Rhead**2.0d0 &
- hawk / Rhead**4.0d0
!c!-------------------------------------------------------------------
Ecl = sparrow / Rhead**2.0d0 &
- hawk / Rhead**4.0d0
!c!-------------------------------------------------------------------
END DO
! if (i.eq.3) print *,i,j,evdwij,epol,Fcav,ECL
END DO
! if (i.eq.3) print *,i,j,evdwij,epol,Fcav,ECL
+ if (energy_dec) write (iout,'(a22,2i5,4f8.3,f16.3)'), &
+ "escpho:evdw,pol,cav,CL",i,j,evdwij,epol,Fcav,ECL,escpho
if (itype(i,1).eq.ntyp1_molec(1)) cycle
itypi = itype(i,1)
dsci_inv = vbld_inv(i+1)/2.0
if (itype(i,1).eq.ntyp1_molec(1)) cycle
itypi = itype(i,1)
dsci_inv = vbld_inv(i+1)/2.0
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2