[gmx-users] generating force field
David van der Spoel
spoel at xray.bmc.uu.se
Tue Jul 2 23:17:06 CEST 2002
On Tue, 2002-07-02 at 09:27, Mojtaba Alaei wrote:
>
> Hi
>
> Can GROMOS-96 or GROMACS generate force field for my interesting molecule or
> polymer?
> If gromos can do it,what should be input files for GROMOS-96?
> If gromos or gromacs can't do it ,what should I do?
First off, search the literature. The encyclopedia of computational
chemistry publishes references to new force field parameters, I think
yearly. If you find nothing useful you have two routes:
1. by analogy to other bits of the force field
2. from scratch.
It depends on your molecule how difficult it is. GROMOS has no default
method for doing it.
--
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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