On Wed, Jul 05, 2017, Xiaocong Wang wrote:
>
> I am a developer of GLYCAM force field. I want to calculate osmotic
> pressure of carbohydrate molecules described by GLYCAM force field, in
> order to examine and improve our non-bonded parameters.
I'm not aware of any such capability in Amber: would be good to have. Dave
Cerutti and Karl Debiec have done association calculations with molecular
mixtures, but osmotic pressure would be a good complement to that (where
experimental data is available.)
....dac
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Received on Wed Jul 05 2017 - 05:00:04 PDT
