Re: [AMBER] Implicit solvent TI calculations with soft core potentials

From: David A Case <>
Date: Wed, 20 Jun 2018 07:07:07 -0400

On Mon, Jun 18, 2018, Srinivasaraghavan KANNAN wrote:
> Does the pmemd (CPU version) of AMBER14/16/18 supports Thermodynamic
> Integration (TI) calculations in Implicit Solvent with softcore potentials ?

It appears that no one on the list knows for sure, since this is a
rather unusual combination of options. Do you have access to some
version of pmemd that you could use to try it out?


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Received on Wed Jun 20 2018 - 04:30:03 PDT
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