Re: [AMBER] Xmin minimisation

From: David A Case <>
Date: Sat, 9 May 2020 08:59:17 -0400

On Fri, May 08, 2020, Athena N wrote:
>As a beginner I am just learning how to prepare the input scripts for
>AMBER. I would like to know if there are any specific tutorial which has
>the script for xmin minimization in AMBER. Any help would be appreciated.

Just to add to what Scott has already suggested: to run xmin, just set
ntmin to 3 (rather than the default of 1). That will use pretty good
defaults for the minimization.

Second, many of the beginning tutorials have a minimization step prior
to MD, so you could just experiment with changing ntmin from 1 to 3 in


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Received on Sat May 09 2020 - 06:00:02 PDT
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