From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Thu Jul 29 2010 - 00:08:52 CDT
On Wed, Jul 28, 2010 at 11:42 PM, <m.raviprasad_at_ndsu.edu> wrote:
> Hi
>
> I calculated electrostatic interaction between two group of atoms with and
> without periodic boundary condition. But the values are different.
>
> Ex: Elec. without PBC = 155 kcal/mol
> Elec. with PBC = 300 kcal/mol
>
>
> According to the unit of the interaction energy, Interaction energies are
> calculated for mole. so Why this difference?
short of knowing any other details, would say the difference is
because of the periodic boundaries.
a.
> Does any one have an answer.
>
>
>
>
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://sites.google.com/site/akohlmey/ Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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