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Re: [ESPResSo-users] box shape in P3M method
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo-users] box shape in P3M method |
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Date: |
Thu, 15 Sep 2011 14:32:58 +0200 |
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User-agent: |
KMail/1.13.5 (Linux/2.6.32-33-generic; KDE/4.4.5; i686; ; ) |
Hi!
On Thursday 15 September 2011 12:48:06 Farnoosh Farahpoor
wrote:
> Dear Espresso developers
> I want to know if it is necessary in P3M method that the box shape
be a
> cube or not? If not, why in the P3M.c we use just box_l[0] to define
> parameters such as p3m.r_cut_iL?
The coordinates are rescaled with one of the coordinates, since we
need a length. The reason is that when the NpT integrator is used,
that not for every small change of the box size, P3M needs to be
retuned. Since the NpT is isotropic, it doesn't matter which length we
choose.
> If yes what is the option for a box with
> different edge size?
setmd box_l
Axel
--
Axel Arnold
Martha-Schmidtmann-Str. 7 Phone: +49-173-8706659
D-70374 Stuttgart E-Mail: address@hidden