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Re: [ESPResSo] About Monte Carlo

From: Axel Arnold
Subject: Re: [ESPResSo] About Monte Carlo
Date: Thu, 18 Mar 2010 10:41:05 +0100
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On Thursday 18 March 2010 08:43:52 Olaf Lenz wrote:
> Unfortunately, ESPResSo never really got any further than to wish that
> it will at some time support MC, and to provide the structures so that
> it would be possible in principle. There is no code in ESPResSo that
> does any MC.
> Of course, in principle it is possible to do certain kinds of hybrid
> MC/MD -simulations by using the Tcl interface, for example you could do
> MC volume moves to get a constant pressure ensemble, but ESPResSo itself
> does not provide anything yet.


that is actually not true. There are currently two methods provided: parallel 
tempering (see UG) and as an example in the sample folder, there is a 
grandcanonical simulation (lj_grandcanonical). Both are written in Tcl. If you 
look at lj_grandcanonical, you should get the idea how MC moves can be 
implemented. Moving the particles by plain Metropolis displacements would be 
pretty slow, but hybrid MD/MC should be fine like this.


Dr. Axel Arnold Tel: +49 711 685 63593
ICP, Universit├Ąt Stuttgart      Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany

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