[gmx-users] How to get the all atom topology file for smallmolecule?

[Yuhua Song]

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
force field?

Thanks,

Yuhua




----- 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
smallmolecule?


> 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
PRODRG.
> > Because of the project request, I need to get the all-atom topology of
the
> > small molecule used for the analysis. Could someone give me some
suggestions
> > about how could I get the all atom topology of small molecule based on
the
> > 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.
> ________________________________________________________________________
> 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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