[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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 (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?


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.


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

Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDirig Dr. Karl Eugen Huthmacher
Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender),
Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
Prof. Dr. Sebastian M. Schmidt

reply via email to

[Prev in Thread] Current Thread [Next in Thread]