On Aug 19, 2013, at 6:07 AM, George Green <soyo.green.gmail.com> wrote:
> I think the problem was because of the version of amber12 on the cluster.
> Solved the "raise CalcError" issue by using another install.
>
> However, there is still no ECAVITY
The terms you are looking for are ENPOLAR (the repulsive non-polar solvation term) and EDISPER (the attractive dispersion part in the nonpolar solvation term). The sum of these two terms make up what I think you mean by ECAVITY.
HTH,
Jason
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Received on Mon Aug 19 2013 - 05:00:02 PDT
