On Tuesday, August 2, 2011 at 5:17 AM, Ravi Kumar Venkatraman
<ravi.ipc.i...@gmail.com> wrote:
> I have got some topology and parameter file
for some small organic molecules from swissparam in *.mol2 format.
> I am
trying to generate *.top, *.gro & *.itp files using topolbuild. But I
dont know how to do. So can anybody
> give me a link or some materials
related to this.
I'm not sure what the problem is. The topolbuild 1.3.1 download does include
documentation
on how to use it. Is there something specific you have tried that you are
having difficulties
with?
Of course, for use with gromacs 4.5.*, one does have edit the *.top with a text
editor to change
the initial include lines in the topology file to reflect the re-organization
of the force field files.
Furthermore, the current topolbuild version does not support CHARMm force
fields.
Also, I believe that swissparam gives those files.
--
Bruce D. Ray, Ph.D.
Associate Scientist
IUPUI
Physics Dept.
402 N. Blackford St.
Indianapolis, IN 46202-3273
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