[gmx-developers] Monte Carlo Simulations

[Jared Thompson]

Andre,

MC/MD is good, but I was thinking more of a robust, state-of-the-art MC
simulation platform for GROMACS. I would like to have something like this
for my Ph.D. thesis.

~j

2012/1/31 André Assunção S. T. Ribeiro <aastr at yahoo.com.br>

> Hi,
>
> 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.
>
> Cheers,
> Andre.
>
>   ------------------------------
> *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.
>
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821
>
>
> > 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
> > --
> > gmx-developers mailing list
> > gmx-developers at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-developers
> > 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
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> 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
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20120201/f556f936/attachment.html>