Re: [AMBER] how can we calculate average dihedral for aMD?

From: David A Case <case.biomaps.rutgers.edu>
Date: Sun, 24 Mar 2013 11:17:11 -0400

On Sun, Mar 24, 2013, Albert wrote:
>
> I am trying to use aMD for my sytem, and I read from the Amber 12
> manual in page 160. It seems that we have to obtain information of
> "average dihedral" and "average EPTOT" from previous MD . I search the
> whole manual, and didn't find any information how to obtain this two
> parameters for our MD simulations.

Look at the bottom of the mdout files from earlier runs.

...dac


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Received on Sun Mar 24 2013 - 08:30:02 PDT
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