VMD-L Mailing List
From: Monika Madhavi (monikamadhavi_at_gmail.com)
Date: Tue Sep 15 2015 - 05:40:06 CDT
I want to simulate tip4p water with NAMD. I obtained charmm steam files
from the charmm force field. These steam files define a lonepair as
LONEPAIR bisector OM OH2 H1 H2 distance 0.15 angle 0.0 dihe 0.0
IC H1 OM *OH2 H2 0.9572 52.26 180.00 52.26 0.9572
IC H2 H1 OH2 OM 0.0000 0.00 0.00 52.26 0.15
However this format cannot be read from vmd psfgen plugin which is used to
develop psf files from initial topology files. It is much appreciated if
someone can tell how these stream file entries should be converted to
topology file entries to be used by psfgen.
-- W.A.Monika Madhavi Lecturer (Probation), Department of Physics, University of Colombo.