! print *,i,j,gg_lipi(3),gg_lipj(3),sss_ele_cut
! write (iout,*) "gg",(gg(k),k=1,3)
do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k) +gg_lipi(k)&
+ gradpepcatx(k,i)=gradpepcatx(k,i)-gg(k) &
+(eom12*(dc_norm(k,j)-om12*dc_norm(k,nres+i)) &
+eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
- gvdwx(k,j)=gvdwx(k,j)+gg(k)+gg_lipj(k)&
- +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,j)) &
- +eom2*(erij(k)-om2*dc_norm(k,j)))*dscj_inv
+! gradpepcatx(k,j)=gradpepcatx(k,j)+gg(k) &
+! +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,j)) &
+! +eom2*(erij(k)-om2*dc_norm(k,j)))*dscj_inv
! write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) &
! +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
!grad enddo
!grad enddo
do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)
+ gradpepcat(l,i)=gradpepcat(l,i)-gg(l)
+ gradpepcat(l,j)=gradpepcat(l,j)+gg(l)
enddo
end subroutine sc_grad_cat
!c------------------------------------------------------------------------------
#endif
subroutine ecatcat(ecationcation)
- integer :: i,j,itmp,xshift,yshift,zshift,subchap,k
+ integer :: i,j,itmp,xshift,yshift,zshift,subchap,k,itypi,itypj
real(kind=8) :: xi,yi,zi,xj,yj,zj,ract,rcat0,epscalc,r06,r012,&
r7,r4,ecationcation,k0,rcal
real(kind=8) xj_temp,yj_temp,zj_temp,xj_safe,yj_safe,zj_safe, &
epscalc=0.05
r06 = rcat0**6
r012 = r06**2
- k0 = 332.0*(2.0*2.0)/80.0
+! k0 = 332.0*(2.0*2.0)/80.0
itmp=0
do i=1,4
xi=c(1,i)
yi=c(2,i)
zi=c(3,i)
-
+ itypi=itype(i,5)
xi=mod(xi,boxxsize)
if (xi.lt.0) xi=xi+boxxsize
yi=mod(yi,boxysize)
if (zi.lt.0) zi=zi+boxzsize
do j=i+1,itmp+nres_molec(5)
+ itypj=itype(j,5)
+ k0 = 332.0*(ichargecat(itypi)*ichargecat(itypj))/80.0
! print *,i,j,'catcat'
xj=c(1,j)
yj=c(2,j)
do j=itmp+1,itmp+nres_molec(5)
! Calculate SC interaction energy.
- itypj=iabs(itype(j,1))
+ itypj=iabs(itype(j,5))
if ((itypj.eq.ntyp1)) cycle
CALL elgrad_init_cat(eheadtail,Egb,Ecl,Elj,Equad,Epol)
- dscj_inv=vbld_inv(j+nres)
+ dscj_inv=0.0
xj=c(1,j)
yj=c(2,j)
zj=c(3,j)
chi1 = chicat(itypi,itypj)
chis1 = chiscat(itypi,itypj)
chip1 = chippcat(itypi,itypj)
+! chi1=0.0d0
+! chis1=0.0d0
+! chip1=0.0d0
+ chi2=0.0
+ chip2=0.0
+ chis2=0.0
! chis2 = chis(itypj,itypi)
-! chis12 = chis1 * chis2
+ chis12 = chis1 * chis2
sig1 = sigmap1cat(itypi,itypj)
! sig2 = sigmap2(itypi,itypj)
! alpha factors from Fcav/Gcav
sigder = -sig * sigsq
rij_shift = 1.0D0 / rij_shift
fac = rij_shift**expon
- c1 = fac * fac * aa_aq(itypi,itypj)
+ c1 = fac * fac * aa_aq_cat(itypi,itypj)
! print *,"ADAM",aa_aq(itypi,itypj)
! c1 = 0.0d0
- c2 = fac * bb_aq(itypi,itypj)
+ c2 = fac * bb_aq_cat(itypi,itypj)
! c2 = 0.0d0
evdwij = eps1 * eps2rt * eps3rt * ( c1 + c2 )
eps2der = eps3rt * evdwij
facd2 = dtailcat(2,itypi,itypj) * vbld_inv(j+nres)
DO k = 1, 3
pom = ertail(k)-facd1*(ertail(k)-erdxi*dC_norm(k,i+nres))
- gvdwx(k,i) = gvdwx(k,i) &
+ gradpepcatx(k,i) = gradpepcatx(k,i) &
- (( dFdR + gg(k) ) * pom)
pom = ertail(k)-facd2*(ertail(k)-erdxj*dC_norm(k,j+nres))
! gvdwx(k,j) = gvdwx(k,j) &
! + (( dFdR + gg(k) ) * pom)
- gvdwc(k,i) = gvdwc(k,i) &
+ gradpepcat(k,i) = gradpepcat(k,i) &
- (( dFdR + gg(k) ) * ertail(k))
- gvdwc(k,j) = gvdwc(k,j) &
+ gradpepcat(k,j) = gradpepcat(k,j) &
+ (( dFdR + gg(k) ) * ertail(k))
gg(k) = 0.0d0
-
+ ENDDO
!c! Compute head-head and head-tail energies for each state
isel = iabs(Qi) + iabs(Qj)
IF (isel.eq.0) THEN
!c!-------------------------------------------------------------------
!c! NAPISY KONCOWE
END DO ! j
- END DO ! iint
END DO ! i
!c write (iout,*) "Number of loop steps in EGB:",ind
!c energy_dec=.false.
facd2 * (erhead_tail(k,2) - eagle * dC_norm(k,j)))
pom = erhead(k)+facd1*(erhead(k)-erdxi*dC_norm(k,i+nres))
- gvdwx(k,i) = gvdwx(k,i) &
+ gradpepcatx(k,i) = gradpepcatx(k,i) &
- dGCLdR * pom&
- dGGBdR * pom&
- dGCVdR * pom&
- dGLJdR * pom
pom = erhead(k)+facd2*(erhead(k)-erdxj*dC_norm(k,j))
- gvdwx(k,j) = gvdwx(k,j)+ dGCLdR * pom&
+ gradpepcatx(k,j) = gradpepcatx(k,j)+ dGCLdR * pom&
+ dGGBdR * pom+ dGCVdR * pom&
+ dPOLdR1 * (erhead_tail(k,1)&
-facd4 * (erhead_tail(k,1) - federmaus * dC_norm(k,j)))&
+ dPOLdR2 * condor + dGLJdR * pom
- gvdwc(k,i) = gvdwc(k,i) &
+ gradpepcat(k,i) = gradpepcat(k,i) &
- dGCLdR * erhead(k)&
- dGGBdR * erhead(k)&
- dGCVdR * erhead(k)&
- dPOLdR2 * erhead_tail(k,2)&
- dGLJdR * erhead(k)
- gvdwc(k,j) = gvdwc(k,j) &
+ gradpepcat(k,j) = gradpepcat(k,j) &
+ dGCLdR * erhead(k) &
+ dGGBdR * erhead(k) &
+ dGCVdR * erhead(k) &
condor = (erhead_tail(k,2) &
+ facd2 * (erhead_tail(k,2) - eagle * dC_norm(k,j)))
- gvdwx(k,i) = gvdwx(k,i) &
+ gradpepcatx(k,i) = gradpepcatx(k,i) &
- dPOLdR2 * (erhead_tail(k,2) &
-facd3 * (erhead_tail(k,2) - adler * dC_norm(k,i+nres)))
- gvdwx(k,j) = gvdwx(k,j) &
+ gradpepcatx(k,j) = gradpepcatx(k,j) &
+ dPOLdR2 * condor
- gvdwc(k,i) = gvdwc(k,i) &
+ gradpepcat(k,i) = gradpepcat(k,i) &
- dPOLdR2 * erhead_tail(k,2)
- gvdwc(k,j) = gvdwc(k,j) &
+ gradpepcat(k,j) = gradpepcat(k,j) &
+ dPOLdR2 * erhead_tail(k,2)
END DO
+ facd2 * (erhead_tail(k,2) - eagle * dC_norm(k,j)))
pom = erhead(k)+facd1*(erhead(k)-erdxi*dC_norm(k,i+nres))
- gvdwx(k,i) = gvdwx(k,i) &
+ gradpepcatx(k,i) = gradpepcatx(k,i) &
- dGCLdR * pom &
- dPOLdR2 * (erhead_tail(k,2) &
-facd3 * (erhead_tail(k,2) - adler * dC_norm(k,i+nres))) &
- dGLJdR * pom
pom = erhead(k)+facd2*(erhead(k)-erdxj*dC_norm(k,j))
- gvdwx(k,j) = gvdwx(k,j) &
+ gradpepcatx(k,j) = gradpepcatx(k,j) &
+ dGCLdR * pom &
+ dPOLdR2 * condor &
+ dGLJdR * pom
- gvdwc(k,i) = gvdwc(k,i) &
+ gradpepcat(k,i) = gradpepcat(k,i) &
- dGCLdR * erhead(k) &
- dPOLdR2 * erhead_tail(k,2) &
- dGLJdR * erhead(k)
- gvdwc(k,j) = gvdwc(k,j) &
+ gradpepcat(k,j) = gradpepcat(k,j) &
+ dGCLdR * erhead(k) &
+ dPOLdR2 * erhead_tail(k,2) &
+ dGLJdR * erhead(k)
projects / unres4.git / commitdiff