[gmx-users] Converting Tripos FF to Gromacs?

[Mark Abraham]

> Dear all,
>
>   I have made MD simulations of fullerene derivatives using Tripos FF, for
> short simulation time. I would like to extend these simulations using
> faster program GROMACS.
>
>   Is there any way to convert Tripos FF and structure files to gromacs
> *.itp, and *.pdb files, respectively? (I tried to convert pdb file to
> gmx *.itp and *.pdb files using PRODRG, but it failed).

I am not aware of an automated tool for this, and would not expect one to
exist. In any case, generating an .itp file by hand for a structure like
fullerene would take at most an hour for an experienced user. Choosing a
force field is a literature-search issue you need to address.

Mark