[gmx-users] generating force field

[David van der Spoel]

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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