[gmx-users] Converting Tripos FF to Gromacs?
mark.abraham at anu.edu.au
Mon Mar 31 03:21:35 CEST 2008
> 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.
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