Re: [AMBER] How to print the total Potential Energy for an atom?

From: David A Case <>
Date: Fri, 5 Jul 2019 10:57:03 -0400

On Thu, Jul 04, 2019, Biplab Ghosh wrote:

>For some reason, I want to print the total potential energy (EP) at a given
>time (T) for all atoms present in the structure of the protein being
>simulated, i.e., EP(atom no., T).

The potential energy is not a sum of terms that can be assoicated with
each atom (nor even one that can be broken into terms for pairs of
atoms.) So what you want doesn't have any (simple?) solution.


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Received on Fri Jul 05 2019 - 08:00:03 PDT
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