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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 J├╝lich, Germany           Fax:    +49 2461 61-2850


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