[gmx-users] dynamics with toluene as solvent

[Simba Xiao]

I think you can use The Dundee PRODRG sever to generate toluene structure
and topology for gromacs, but use it with care.


On 9/21/07, Eva Santos <esantos at iciq.es> wrote:
>
>
> Hello everyone,
>
> I need to do some molecular dynamics, using gromos96 force field, with
> toluene as solvent.
> I have found an article which mentions the existence of an all-atom model
> for this solvent parametrized under gromos96 (  J.Phys. Chem. B 2004, 108,
> 11774-11781). However I have not managed to find  the gromacs coordinate
> files,  the topology files, etc. to use it in gromacs.
> Do they exist anywhere?
>
>
> Regards,
>
> Eva
>
>
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