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Re: [lammps-users] feature request: hybrid monte carlo
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Re: [lammps-users] feature request: hybrid monte carlo

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 7 Jul 2017 10:26:52 -0400

you may have a better chance for this to remain visible to LAMMPS
developers, if you submit your feature request on github as an issue.


On Fri, Jul 7, 2017 at 7:57 AM, Efrem Braun <efrem.braun@...297...> wrote:
> Hello,
> I'd like to submit a feature request for Hybrid Monte Carlo (HMC)
> simulations. At present, one can do mixed MD/MC using a combination of 'fix
> gcmc' and a time integration fix. However, there's no way to accept/reject
> the MD moves that take place between the steps when 'fix gcmc' is invoked. I
> believe that such accept/reject rules are formally necessary to provide
> detailed balance for proper sampling. (Velocity re-randomization is also
> necessary, but this can be currently implemented by the user looping between
> 'velocity create' and 'run' commands.)
> I'm not sure of the best implementation for this feature. I think it'd
> probably be best to add a keyword to 'fix gcmc' to do this, and then LAMMPS
> would save the state at the end of the Monte Carlo moves and compare it to
> the energy of the state when the Monte Carlo moves next begin.
> I might be able to implement this myself, but I wanted to check first to see
> if this feature is already being developed and to see what else the
> developers or other users thought about this.
> Efrem Braun
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.