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Re: [ESPResSo] About Monte Carlo

From: Jacob Kirkensgaard
Subject: Re: [ESPResSo] About Monte Carlo
Date: Thu, 18 Mar 2010 09:02:14 +0100

Sorry, can I follow up on that:

Will MC support be a part of Espresso++ ? 
And is there a realistic time frame for the launch of Espresso++, (with or 
without MC)


On Mar 18, 2010, at 8:43 AM, Olaf Lenz wrote:

> Hash: SHA1
> Hello!
> On 03/18/2010 04:31 AM, Ahmad A. J. Agung wrote:
>> I read the Espresso's paper, Hans-Jörg Limbach, Axel Arnold, Bernward A.
>> Mann and Christian Holm. "ESPResSo - An Extensible Simulation Package
>> for Research on Soft Matter Systems". /Comput. Phys. Commun. 174(9)/
>> (704-727), 2006;
>> The paper mentioned about Monte Carlo simulation in ESPResSo. 
> 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.
>> By the way, I thank so much for you having provide the great code.
> Thanks for this! It is nice to hear some praise for the code, as usually
> on a mailing list, people only complain about the problems they have...
> Best regards
>       Olaf
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