[gmx-users] MD with Xenon
reach.anirban.ghosh at gmail.com
Mon Apr 8 13:41:17 CEST 2013
On Mon, Apr 8, 2013 at 5:04 PM, Divya Sunil <divyasunilkumar at gmail.com>wrote:
> I have a protein in which I fixed Xenon in the binding sites. without
> xenon, I used GROMOS96 53a6 force field for simulation. With Xenon, which
> forcefield am I able to use?
Xenon is a non-standard molecule and you need to derive the parameters for
it (refer to literature). Then you can use those parameters even with the
53a6 FF like any other non-standard molecule.
> thanking you
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