AMBER Archive (2003)

Subject: Re: AMBER: calculation of LJ 12-6 from .dat file (fwd)

From: Martin Lepsik (lepsik_at_marilyn.uochb.cas.cz)
Date: Fri Oct 03 2003 - 04:53:50 CDT

Hello Michale,
in parm99.dat the nonbonded section starts with MOD4 and RE. The second
column contains potential well depth epsilon for individual atoms. For the
atom pair, you just sum up.

eps (CT) 0.1094
eps (O2) 0.1094

eps (CT-O2) 0.2188

All the best,

Martin Lepsik

-------------

> Dear AMBERs,
>
> could you answer me, please, my simple question?
>
> How can I calculate epsilon (well depth) of L-J 12-6 potential e.g.
> for CT-O2 pair from FF param. file?
>
> Thank you in advance,
>
> Michal Otyepka
>
>
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