[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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