welpsb=ww(29)
wvdwpsb=ww(28)
welpp=ww(27)
- wvdwpp=ww(26)
+ wvdwpp_nucl=ww(26)
wscbase=ww(46)
wpepbase=ww(47)
wscpho=ww(48)
weights(13)=wtor
weights(14)=wtor_d
weights(15)=0 !wstrain !
- weights(16)=0 !wvdwpp !
+ weights(16)=wvdwpp !
weights(17)=wbond
weights(18)=0 !scal14 !
weights(21)=wsccor
mnum=molnum(i)
iti=itype(i,mnum)
if (iti.eq.ntyp1) then
+ if (itype(i-1,molnum(i-1)).eq.ntyp1) then
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
+ endif
else
ires=ires+1
iatom=iatom+1