Re: AMBER: combination rules

From: David A. Case <>
Date: Mon, 5 Jul 2004 10:29:04 -0700

On Mon, Jul 05, 2004, German Sciaini wrote:
> I would appreciate very much to know how the combination rules for VdW non
> bond potential is...

Epsilon (well-depth) is the geometric mean of the two input values.
r* (distance at the minimum) is the sum of the two input values.

See MathOpConvertNonBondToAC in $AMBERHOME/src/leap/src/leap/mathop.c


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Received on Mon Jul 05 2004 - 18:53:01 PDT
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