Re: [AMBER] Umbrella sampling

From: David A Case <>
Date: Wed, 26 May 2021 09:26:59 -0400

On Tue, May 25, 2021, Rana Rehan Khalid wrote:
>Can we use the APR or Umbrella sampling method to study ligand dissociation

Yes. Tutorial 7.10 show an example of using APR to study the thermodyanmics
of such a process. Other approaches may be needed if you wish to examine
the dissociation pathway or to estimate the kinetic barrier to dissociation.


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Received on Wed May 26 2021 - 06:30:04 PDT
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