[gmx-users] How to get the all atom topology file for smallmolecule?
yhsong at ccb.wustl.edu
Tue Jan 20 23:32:01 CET 2004
Could I get some hints for manually getting the all atom topology based on
united atom topology? or I could not try to get all atom topology based on
united atom topology? or I can borror some parameter from the existing
----- Original Message -----
From: "David" <spoel at xray.bmc.uu.se>
To: <gmx-users at gromacs.org>
Sent: Tuesday, January 20, 2004 3:20 PM
Subject: Re: [gmx-users] How to get the all atom topology file for
> On Tue, 2004-01-20 at 22:59, Yuhua Song wrote:
> > Hi, everyone:
> > I had got the united atom topology file for the small molecule using
> > Because of the project request, I need to get the all-atom topology of
> > small molecule used for the analysis. Could someone give me some
> > about how could I get the all atom topology of small molecule based on
> > united atom topology? or there are some other ways for me to get the all
> > atom topology file of small molecule?
> Not with a gromacs tool. Manually...
> > Thank you very much,
> > Yuhua
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> David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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