Re: [AMBER] How to get the free energy landscape from a MD simulation?

From: David A Case <>
Date: Thu, 24 Mar 2011 11:44:16 -0400

On Thu, Mar 24, 2011, Adrian Roitberg wrote:

> You can do umbrella sampling in amber using restraints
> I do not think we have a tutorial for that, but if you read on umbrella
> in general, it should be simple to see how you use restraint potentials
> to do it in amber.

Just to add to Prof. Roitberg's comments: there is a section (4.2) in the
Users' Manual on "umbrella sampling", with sample inputs. See also Section


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Received on Thu Mar 24 2011 - 09:00:06 PDT
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