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Re: [ESPResSo-users] NPT Isotropic with P3M activated

From: Salvador H-V
Subject: Re: [ESPResSo-users] NPT Isotropic with P3M activated
Date: Thu, 24 Feb 2011 15:51:57 -0600


thanks a lot for your answers!
 Becasue,what I need is to fix  the  value of the box simulation in z direction  and allow changes in x and y. I think I will try to do a hybrid MC - ESPResSo simulations via Tcl.

Then, if I understood well, the new release of ESPResSo will have code for non-cubic P3M, so, I should be worry only about the MC movements.

At this point I would like to drop a question: In order to implement the MC algorithm in Tcl, I just need to save the energies (old and new) and the configuration of the particles and then use the MC scheme to attempt a change in the x & y directions?

Any suggestion or basic script would be greatly appreciated!


On Wed, Feb 23, 2011 at 1:41 AM, Olaf Lenz <address@hidden> wrote:

On 02/22/2011 11:12 PM, Salvador H-V wrote:
> Could anyone give me a hint, please. If it ia possible in the
> current version of Espresso to perform a NPT simulation with one or
> two dimensions of the box being fixed and using electrostatics with
> P3M activated?

Hanjo's remark in his mailing is not wholly true. In the current release
version, it is impossible, as P3M doesn't know non-cubic boxes. However,
the development version of ESPResSo has code for non-cubic P3M. I expect
to do the next release within the next month or so.

Note, however, that the NPT ensemble code doesn't support non-cubic
boxes (that's why it's called npt-isotropic). If you want to do a
non-isotopic NPT ensemble, you will have to use a hybrid Monte-Caro
scheme, where you implement non-isotropic volume moves in Tcl. This is
not very complicated and should work fine, however you might lose some
performance because you have to do the MC moves in Tcl. On the other
hand, you don't have to do the MC moves very often, so it is probably a

So, you will definitely need the development version of ESPResSo, or you
have to wait for the new release, but then it should be possible.

If you need a short intro how to use the development code, just contact me.


Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607

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