Re: [AMBER] smooth soft core potentials

From: David A Case <>
Date: Thu, 23 Jul 2020 20:49:30 -0400

On Thu, Jul 23, 2020, Debarati DasGupta wrote:

>How to invoke these parameters in TI free energy calculations in AMBER20?
>The authors say its implemented in AMBER20...

Sounds like what you want is described in Section; see also all of
section 23.1.7 for recent changes in TI calculations.


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Received on Thu Jul 23 2020 - 18:00:04 PDT
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