ncont=0
kkk=3
do i=nnt+kkk,nct
- iti=iabs(itype(i,1))
+ iti=iabs(itype(i,molnum(i)))
do j=nnt,i-kkk
- itj=iabs(itype(j,1))
+ itj=iabs(itype(j,molnum(i)))
if (ipot.ne.4) then
! rcomp=sigmaii(iti,itj)+1.0D0
rcomp=facont*sigmaii(iti,itj)
ncont=0
ees=0.0
evdw=0.0
+ print *, "nntt,nct",nnt,nct-2
do 1 i=nnt,nct-2
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1
xi=c(1,i)
enddo
call elecont(lprint,ncont,icont)
+ print *,"after elecont"
+ if (nres_molec(1).eq.0) return
! finding parallel beta
!d write (iout,*) '------- looking for parallel beta -----------'
write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'"
write(12,'(a20)') "XMacStand ribbon.mac"
-
+ if (nres_molec(1).eq.0) return
write(iout,*) 'UNRES seq:'
do j=1,nbfrag
write(iout,*) 'beta ',(bfrag(i,j),i=1,4)
! & obr,non_conv)
! rms=dsqrt(rms)
call rmsd(rms)
+! print *,"before contact"
!elte(iout,*) "rms_nacc before contact"
call contact(.false.,ncont,icont,co)
frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
! else
! do kkk=1,nperm
iatom=0
+ print *,nz_start,nz_end,nstart_seq-nstart_sup
do i=nz_start,nz_end
iatom=iatom+1
iti=itype(i,1)