[AMBER] Extracting total energy and other enegy componenets of ligand

From: Soumendranath Bhakat <bhakatsoumendranath.gmail.com>
Date: Wed, 2 Jul 2014 11:51:27 +0200

Dear All;

We are running a typical protein-ligand simulation in explict solvation. As
we know that the total, kinetic and potential energy parameters will be
written in md.out file and can be extracted by some perl script. But the
total energy or the potential or knetic energy parametrs coming from a
md.out is taking in account receptor+ligand+solvation term.

My question is I want to calculate potential, kinetic/total energy terms
coming from the ligand component.

Is there any way to know whats the energy component coming from the ligand
Thanks & Regards;
Soumendranath Bhakat
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Received on Wed Jul 02 2014 - 03:00:03 PDT
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