Re: [ESPResSo] Rectangutar Box

[Olaf Lenz]

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Hi!

Ahmad A. J. Agung wrote:
> I need to do a simulation in a rectangular box with electrostatics
> interaction.
> Could anyone help me giving an assistance or at least a clue which code
> to be modified, to make Espresso works in a rectangular box with P3M
> activated?

At this time, ESPResSo only supports P3M with a cubic box.
It is possible to extend P3M to use rectangular or even general
triclinic boxes.
In general, so far we found it simpler to extend our systems to fit into
a cubic box than to implement P3M for generic rectangular systems.

If you really need a rectangular box, the work is probably not too hard,
but it is pretty tedious.
This article will give you a good introduction on P3M (better readable
than the original publication):
http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000109000018007678000001&idtype=cvips&gifs=yes

Cheers
        Olaf
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