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)
! & obr,non_conv)
! rms=dsqrt(rms)
call rmsd(rms)
- print *,"before contact"
+! print *,"before contact"
!elte(iout,*) "rms_nacc before contact"
call contact(.false.,ncont,icont,co)
frac=contact_fract(ncont,ncont_ref,icont,icont_ref)