[gmx-users] topology file in .dat format

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Nov 10 08:41:27 CET 2009

Hi Subarna,

There is no .dat format for topologies. It may be named .dat, but the
inside (format) is what matters. If you're confident it is gromos96
format, you can #include it the same way as other molecule definition
topology files. Do mind that there's quite a difference between
GROMOS96 43a1, 43a2, 45a3, 53a5 and 53a6...



On Tue, Nov 10, 2009 at 8:30 AM, subarna thakur
<thakur.subarna at yahoo.co.in> wrote:
> Hello
> I have a gromos96 topology file for a ligand and it is in xx.dat format.How
> do I include this file in my gromacs version 4.0 simulation of a protein?
> Subarna
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Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist

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