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)
integer :: ncont,i,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,nhelix,&
iii1,jjj1
integer,dimension(2,12*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
- integer,dimension(nres,4) :: isec !(maxres,4)
+ integer,dimension(nres,0:4) :: isec !(maxres,4)
integer,dimension(nres) :: nsec !(maxres)
logical :: lprint,not_done !,freeres
real(kind=8) :: p1,p2
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)