Re: Interaction energy difference

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.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:07 CST