Thanks very much for the help and explanations. I think it's working fine
now!
On Mon, Aug 19, 2013 at 11:30 AM, Jason Swails <jason.swails.gmail.com>wrote:
>
>
> 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 Wed Aug 21 2013 - 02:00:02 PDT
