Sorry, I mistyped it. It should be intermolecular, not intramolecular.
Anal doesn't seem to have PME. I guess I could calculate intra first and
subtract it from the total energy calculated with PME to get the
intermolecular energies. Is this correct?
David A. Case wrote:
> On Mon, Sep 27, 2004, Guanglei Cui wrote:
>
>>I'm looking at calculating intramolecular energies for a periodic system
>>(organic fluid) with PME.
>
>
> If you just want to analyze intramolecular energies, why not use anal?
> That should give you what you want, with no coding needed.
>
> ...dac
>
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Received on Tue Sep 28 2004 - 03:53:00 PDT
