[gmx-developers] Elaboration of the error message "Replica exchange is only supported by dynamical simulations"

[Mark Abraham]

Hi,

Historically we have twisted the meaning of "integrator" as an .mdp file
setting to include normal mode and energy minimization calculation. Those
don't make sense to couple with replica exchange. So inasmuch as there is a
Markov Chain that makes sense to generalize across ensembles in your
approach, feel free to make the logic leading to that message tolerate
however you are setting up your inputs.

Mark

On Thu, Jun 7, 2018 at 5:34 PM Michael R Shirts <Michael.Shirts at colorado.edu>
wrote:

> > 1. Would a MC simulation, where moves are randomly chosen and accepted
> according to Metropolis criterion, be considered random integration?
>
> > 2. Is there something theoretical that disqualifies random integrators
> from parallel tempering, or are they simply not supported by GROMACS at
> this time?
>
> There is no issue with performing parallel tempering with Metropolis Monte
> Carlo.  Parallel tempering simply allows exchange between systems that are
> sampling from equilibrium distributions.  It can be used with any such
> simulations, no matter the type.  Different types of sampling might require
> different implementations of the same math, though. I think “dynamical”
> simulation just means one simulation is carrying out sampling, not doing
> something else.  Perhaps the error could be a bit clearer.
>
>
>
> Best,
>
> ~~~~~~~~~~~~~~~~
>
> Michael Shirts
>
> Associate Professor
>
> michael.shirts at colorado.edu
>
> http://www.colorado.edu/lab/shirtsgroup/
>
> Phone: (303) 735-7860
>
> Office: JSCBB C123
>
> Department of Chemical and Biological Engineering
>
> University of Colorado Boulder
>
>
>
>
>
> *From: *<gromacs.org_gmx-developers-bounces at maillist.sys.kth.se> on
> behalf of Gregory Schwing <go2432 at wayne.edu>
> *Reply-To: *"gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
> *Date: *Thursday, June 7, 2018 at 9:11 AM
> *To: *"gromacs.org_gmx-developers at maillist.sys.kth.se" <
> gromacs.org_gmx-developers at maillist.sys.kth.se>
> *Subject: *[gmx-developers] Elaboration of the error message "Replica
> exchange is only supported by dynamical simulations"
>
>
>
>
>
> Dear GMX-Dev Mailing List:
>
>
>
> I am interested in adding parallel tempering to a Monte Carlo simulation
> engine known as GOMC.  Naturally, I am using the GROMACS implementation as
> a guide.  However, GOMC is not an MD engine, so I was concerned when I read
> the error message noted in the subject of the email, found in repl_ex.cpp.
> My question is twofold:
>
>
>
>    1. Would a MC simulation, where moves are randomly chosen and accepted
>    according to Metropolis criterion, be considered random integration?
>    2. Is there something theoretical that disqualifies random integrators
>    from parallel tempering, or are they simply not supported by GROMACS at
>    this time?
>
>
>
> Sincerely
>
>
>
> Greg
> --
> Gromacs Developers mailing list
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