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Re: [ESPResSo-users] how to run NPT simulation
From: |
Ulf Schiller |
Subject: |
Re: [ESPResSo-users] how to run NPT simulation |
Date: |
Fri, 11 Feb 2011 09:24:47 +0100 |
User-agent: |
Thunderbird 2.0.0.24 (X11/20100302) |
Yonglei Wang wrote:
> Hej
>
> I noticed that we can simulate NPT ensemble with this package but I
> checked all scripts and found there is only one npt.tcl file which is
> used to validate this package during installation. So I want to know how
> can I implement the NPT simulation in detail? I mean, if we generate all
> particle coordinates with very low number density, then run the NPT
> simulation to shrink the simulation box. How should I do fulfill this
> simulation?
Yonglei,
the following reference describes the NPT algorithm in more detail:
J. Chem. Phys. 111, 4453 (1999); doi:10.1063/1.479208
Note in particular the discussion on oscillating behavior. I believe
there is no general recipe how to setup an NPT simulation. You will have
to tune the parameters for your specific system.
Regards,
Ulf
--
Dr. Ulf D. Schiller Building 04.8, Room 231a
Institute of Complex Systems (ICS-2) Phone: +49 2461 61-1765
Forschungszentrum Jülich, Germany Fax: +49 2461 61-2850
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