[gmx-developers] Monte Carlo Simulations
Shirts, Michael (mrs5pt)
mrs5pt at eservices.virginia.edu
Wed Feb 1 02:53:59 CET 2012
Having an implementation of the CRA moves would be great, since those are
complicated. Again, the MAIN problem is putting together a general MC
framework for all the different move types -- putting the code into the
current framework probably won't be that useful. I'll be keeping track of
the interested names; once 4.6 is out the door, we can start talking about
the best way to put everything together in 5.0.
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
> From: "André Assunção S. T. Ribeiro" <aastr at yahoo.com.br>
> Reply-To: "André Assunção S. T. Ribeiro" <aastr at yahoo.com.br>
> Date: Tue, 31 Jan 2012 17:30:13 -0800
> To: "michael.shirts at virginia.edu" <michael.shirts at virginia.edu>, Discussion
> list for GROMACS development <gmx-developers at gromacs.org>
> Subject: Re: [gmx-developers] Monte Carlo Simulations
> Some time ago I sent an email saying that the CRA moves of Ulmschneider and
> Jorgensen had been implemented in 4.5.3. Since then we have used this code in
> combination with regular MD and the results seem promising. A paper reporting
> our earlier results has been recently published (DOI 10.1002/jcc.22925). The
> code is still based on 4.5.3, but I could put this into the latest development
> version, if that interests anyone.
> De: "Shirts, Michael (mrs5pt)" <mrs5pt at eservices.virginia.edu>
> Para: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Enviadas: Terça-feira, 31 de Janeiro de 2012 22:31
> Assunto: Re: [gmx-developers] Monte Carlo Simulations
> 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
>> gmx-developers mailing list
>> gmx-developers at gromacs.org
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-developers-request at gromacs.org.
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
More information about the gromacs.org_gmx-developers