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Re: [ESPResSo-devel] Monte Carlo and other non-MD methods?

From: Rudolf Weeber
Subject: Re: [ESPResSo-devel] Monte Carlo and other non-MD methods?
Date: Thu, 19 Apr 2018 09:48:56 +0200
User-agent: Mutt/1.5.24 (2015-08-30)

On Thu, Apr 19, 2018 at 12:26:00AM +0300, Bogdan Tanygin wrote:
> Could you please clarify, are Monte Carlo (MC) and other non-MD methods of
> any use within the ESPResSo? I understand that something like GHMC is OK
> because the same MD VV integration loop is using and all the peculiarities
> are inside the special thermostat.
Espresso is not very well suited for Monte Carlo with single particle moves, 
because it lacks the capability to partially recalculate the energy due to a 
single particle being changed.

For bonded and pair-wise non-bonded interactions implementing it would probably 
not be too difficult. Long-range interaction probably need to be nearly 
entirely recalculated. 

So it is not primarily about the main loop but the energy calculation.

Espresso is used for some Monte Carlo related schemes such as grand canonical, 
reaction enseble, and MC volume moves. The first two have some code in the 
core, the latter can be done entirely on the Python level.

Regards, Rudolf

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