[gmx-users] generating force field

[Anton Feenstra]

David van der Spoel wrote:
> 
> 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?
> 
> It depends on your molecule how difficult it is. GROMOS has no default
> method for doing it.

Neither has Gromacs, for that matter...

For building a topology (not the forecfield, but it helps),
you can use the PRODRG webserver (search on the Gromacs site,
there are links and discussions aplenty).

There is, to my knowledge, no such thing as 'generating'
a forcefield. The problem is that all kinds of approximated
effects (quantum/polarizability, limited sampling, cut-off
or other interaction approximations) must be compensated
somehow in the final parameter set. AFAIK it is only
possible to do this accurately by comparison with (a lot of)
thermodynamical data (e.g. enthalpies of mixing, partioning
constants, binding affinities) on your molecule and its 
environment...



-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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