ww_all(16,iparm)=wvdwpp
ww_all(17,iparm)=wbond
ww_all(19,iparm)=wsccor
+ ww_all(22,iparm)=wliptran
+ ww_all(26,iparm)=wtube
c Store bond parameters
vbldp0_all(iparm)=vbldp0
akp_all(iparm)=akp
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- if iblock.eq.1 then
+ if (iblock.eq.1) then
ffthet_all1(mm,m,l,i,j,k,iparm)=
& ffthet(mm,m,l,i,j,k,iblock)
ggthet_all1(mm,m,l,i,j,k,iparm)=
- &ggthet(mm,m,l,i,j,k)
+ &ggthet(mm,m,l,i,j,k,iblock)
else
ffthet_all2(mm,m,l,i,j,k,iparm)=
& ffthet(mm,m,l,i,j,k,iblock)
ggthet_all2(mm,m,l,i,j,k,iparm)=
- &ggthet(mm,m,l,i,j,k)
+ &ggthet(mm,m,l,i,j,k,iblock)
endif
enddo
enddo
c Store sidechain parameters
do i=1,ntyp
do j=1,ntyp
- aa_all(j,i,iparm)=aa(j,i)
- bb_all(j,i,iparm)=bb(j,i)
+ aa_aq_all(j,i,iparm)=aa_aq(j,i)
+ bb_aq_all(j,i,iparm)=bb_aq(j,i)
+ aa_lip_all(j,i,iparm)=aa_lip(j,i)
+ bb_lip_all(j,i,iparm)=bb_lip(j,i)
r0_all(j,i,iparm)=r0(j,i)
sigma_all(j,i,iparm)=sigma(j,i)
chi_all(j,i,iparm)=chi(j,i)
augm_all(j,i,iparm)=augm(j,i)
eps_all(j,i,iparm)=eps(j,i)
+ epslip_all(j,i,iparm)=epslip(j,i)
enddo
enddo
do i=1,ntyp
wvdwpp=ww_all(16,iparm)
wbond=ww_all(17,iparm)
wsccor=ww_all(19,iparm)
+ wliptran=ww_all(22,iparm)
+ wtube=ww_all(26,iparm)
c Restore bond parameters
vbldp0=vbldp0_all(iparm)
akp=akp_all(iparm)
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- if iblock.eq.1 then
+ if (iblock.eq.1) then
ffthet(mm,m,l,i,j,k,iblock)=
&ffthet_all1(mm,m,l,i,j,k,iparm)
ggthet(mm,m,l,i,j,k,iblock)=
c Restore sidechain parameters
do i=1,ntyp
do j=1,ntyp
- aa(j,i)=aa_all(j,i,iparm)
- bb(j,i)=bb_all(j,i,iparm)
+ aa_aq(j,i)=aa_aq_all(j,i,iparm)
+ bb_aq(j,i)=bb_aq_all(j,i,iparm)
+ aa_lip(j,i)=aa_lip_all(j,i,iparm)
+ bb_lip(j,i)=bb_lip_all(j,i,iparm)
r0(j,i)=r0_all(j,i,iparm)
sigma(j,i)=sigma_all(j,i,iparm)
chi(j,i)=chi_all(j,i,iparm)
augm(j,i)=augm_all(j,i,iparm)
eps(j,i)=eps_all(j,i,iparm)
+ epslip(j,i)=epslip_all(j,i,iparm)
enddo
enddo
do i=1,ntyp