ugamma_cache(i,ntwx_cache)=ugamma(i)
uscdiff_cache(i,ntwx_cache)=uscdiff(i)
enddo
-! call returnbox
+ call returnbox
do i=1,nres*2
do j=1,3
c_cache(j,i,ntwx_cache)=c(j,i)
!c! No charges - do nothing
eheadtail = 0.0d0
- ELSE IF (isel.eq.1 .and. iabs(Qj).eq.1) THEN
+ ELSE IF (isel.eq.1) THEN
!c! Nonpolar-charge interactions
if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then
Qi=Qi*2
eheadtail = epol
! eheadtail = 0.0d0
- ELSE IF (isel.eq.3 .and. icharge(itypj).eq.2) THEN
+ ELSE IF (isel.eq.3) THEN
!c! Dipole-charge interactions
if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then
Qi=Qi*2
eheadtail = ECL + elj + epol
! eheadtail = 0.0d0
- ELSE IF ((isel.eq.2.and. &
- iabs(Qi).eq.1).and. &
- nstatecat(itypi,itypj).eq.1) THEN
+ ELSE IF ((isel.eq.2)) THEN
!c! Same charge-charge interaction ( +/+ or -/- )
if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then
do i=1,nres
if (molnum(i).eq.5) then
c(1,i)=dmod(c(1,i),boxxsize)
+ if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
c(2,i)=dmod(c(2,i),boxysize)
+ if (c(2,i).lt.0) c(2,i)=c(2,i)+boxysize
c(3,i)=dmod(c(3,i),boxzsize)
+ if (c(3,i).lt.0) c(3,i)=c(3,i)+boxzsize
c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
c(2,i+nres)=dmod(c(2,i+nres),boxysize)
c(3,i+nres)=dmod(c(3,i+nres),boxzsize)