[AMBER] How to Extract Energy Contribution of Ligand Only

From: Soumendranath Bhakat <bhakatsoumendranath.gmail.com>
Date: Wed, 2 Jul 2014 11:57:38 +0200

Dear All;

We are running a typical protein-ligand simulation in explicit 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 kinetic energy parameters 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
in a protein-ligand complex with solvation. I just want the energy
component coming from ligand not from the whole system.
Thanks & Regards;
Soumendranath Bhakat
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Received on Wed Jul 02 2014 - 03:00:03 PDT
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