Re: AMBER: Units for Leonard-Jones potential parameters

From: David A. Case <case.scripps.edu>
Date: Thu, 6 Jul 2006 09:45:00 -0700

On Wed, Jul 05, 2006, Vanessa Oklejas wrote:
>
> Can anyone tell me the units associated with the Leonard-Jones A and
> B coefficients in force field parameters compatible with AMBER?

Amber uses kcal/mol as the unit of energy and Angstroms as the unit of length.
Hence, A is kcal/mol-**12 and B (aka C) is kcal/mol-**6.

...dac

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Received on Sun Jul 09 2006 - 06:07:14 PDT
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