AMBER Archive (2002)

Subject: Re: Umbrella sampling in AMBER

From: David A. Case (case_at_scripps.edu)
Date: Wed Jul 24 2002 - 16:44:35 CDT

On Wed, Jul 24, 2002, Pratul Agarwal wrote:

> Is "umbrella sampling" option available in AMBER's sander module? We
> are running AMBER 7.0.
>

Yes and no: you can set up a variety of constraint potentials (see section
5.9 of the users' manual). To collect statistics, you will probably have
to modify the code to dump the information you need to a file, and then
to post-process it with your own code.

..hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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