isidep_nucl=132
iscpp_nucl=133
isidep_scbase=141
-
+ isidep_pepbase=142
+ isidep_scpho=143
+ isidep_peppho=144
iliptranpar=60
itube=61
write (iout,'(i3,2(2x,2i3))') &
i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
enddo
- endif
+! endif
! lprint=.false.
write (iout,'(a)') 'Interaction array2:'
do i=iatsc_s_nucl,iatsc_e_nucl
write (iout,'(i3,2(2x,2i4))') &
i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
enddo
-
+ endif
ispp=4 !?? wham ispp=2
#ifdef MPI
! Now partition the electrostatic-interaction array
nside=0
do i=2,nres-1
mnum=molnum(i)
+ write(iout,*) "i",molnum(i)
#ifdef WHAM_RUN
if (itype(i,1).ne.10) then
#else