AMBER Archive (2004)

Subject: Re: AMBER: combination rules

From: David A. Case (case_at_scripps.edu)
Date: Mon Jul 05 2004 - 12:29:04 CDT

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

...dac

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