[gmx-users] The components on potential energy

Mark Abraham mark.abraham at anu.edu.au
Tue May 25 13:33:58 CEST 2010

----- Original Message -----
From: abdullah ahmed <abdullah_renk_ahmed at hotmail.com>
Date: Tuesday, May 25, 2010 18:36
Subject: [gmx-users] The components on potential energy
To: gmx <gmx-users at gromacs.org>

> I would like to ask for some information about the potential energy term in the log file after minimization. I have used the OPLS-AA forcefield to conduct minimization. I understand that it is the addition of a group of energy terms (bond energy, angle, LJ ect..) however, I do not know the individual components that make up potential energy term. 

Your question is unclear. Some such components are listed in the .log file, others are available with g_energy on the .edr file. If you don't know what they mean, start by reading the relevant manual sections.


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