[gmx-users] Units of the Amber99 parameters

Mark Abraham mark.abraham at anu.edu.au
Tue Jul 6 12:10:31 CEST 2010

----- Original Message -----
From: Amir Marcovitz <amarcovitz at gmail.com>
Date: Tuesday, July 6, 2010 17:27
Subject: [gmx-users] Units of the Amber99 parameters
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi All,
> sorry for the naive question, but perhaps someone can tell me what are the units of the VDW parameters (i.e., Sigma and Epsilon of the Lennard-Jones potential) in Amber force-field? 
> (I'm not sure if its kjoul/mol or kcal/mol)

GROMACS uses kJ/mol (per chapter 1 or 2 of manual) just about everywhere, including the forcefield files. You can verify this by comparing some numerical values from the Amber 99 paper with the contents of the files (hint, hint)


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