[gmx-developers] Monte Carlo Simulations

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Wed Feb 1 01:31:53 CET 2012

Hi, all-

MC is definitely an interest of mine, and I think I've already volunteered
to help organize more MC functionality on the core developer side.

Any MC functionality will be part of 5.0 going forward, and will not be in
any 4.0 version.  The most likely scenario (there's no settled plan yet) is
to have MC be the parent integrator, and have MD as essentially a
rejectionless MC variant; this will allow things like hybrid MD/MC, etc.
The integrator code is too complicated right now, and this will likely be
part of a larger effort to make the integrators simpler in 5.0.

Right now all the developers are concentrating very hard on getting 4.6 out
the door, so there is not much time to think about it new 5.0 features.  But
definitely ping me about this as soon as you hear about 4.6 being released,
and we'll start diving in.

The hard part is not WRITING the MC code, it's fitting it into the rest of
the code in a smooth way.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

> From: Jared Thompson <thompson.jared.79 at gmail.com>
> Reply-To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Date: Tue, 31 Jan 2012 19:00:32 -0500
> To: <gmx-developers at gromacs.org>
> Subject: [gmx-developers] Monte Carlo Simulations
> Hi All,
> There has been some discussion in the past with regards to developing a
> Monte Carlo integrator for the gromacs platform. I recently downloaded and
> poked through 4.5.5 and I can't find anything in it that looks like a MC
> integrator function (I'm thinking of do_md). Does anyone have an update on
> that or what? Does anyone feel like helping me develop a nice MC scheme in
> Gromacs?
> ~j
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