Re: [AMBER] Use two different force fields in Amber

From: David A Case <>
Date: Tue, 2 Aug 2016 08:34:33 -0600

On Mon, Aug 01, 2016, Xiaoliu Zhang wrote:
> I'm doing simulation on hydrogen bonds energetics and dynamics of
> methyl formate in methanol at 260K, 280K, and 300K. Is it possible to
> use different force fields for solute and solvent simultaneously in
> amber? For example, use Amoeba for methanol and use OPLSAA for methyl
> formate?

I don't think this is possible without major code overhaul. Amoeba uses
as buffered 14-7 term for nonbonded interactions, whereas OPLSAA uses
as 12-6 potential. Amber doesn't have any ability to handle such mixed
nonbonded potentials.

You might try Tinker itself, but what you want to do sounds very hard:
are you sure you will learn something from such an odd combination?


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Received on Tue Aug 02 2016 - 08:00:04 PDT
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