[gmx-developers] modifying replica exchange to allow Hamiltonian exchanges

[Shirts, Michael (mrs5pt)]

> I performed Hamiltonian replica exchange with gromacs 4.5.3
> using the FEP module and the capabilty of repl_ex.c routine
> to recognize  lambda values as replica exchange quantities.
> I run some tests and they seems to work fine, however, I do not find any
> documentation about it.

Hamiltonian replica exchange in the 4.5.3 release version is not correct
unless lambda is a linear coupling parameter.  A fully general version is
being tested right now, and will likely be part of the next release.
 
Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821


> From: Luca Bellucci <lcbllcc at gmail.com>
> Date: Sat, 26 Feb 2011 05:48:56 -0500
> 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] modifying replica exchange to allow Hamiltonian
> exchanges
> 
> Dear all,
> I performed Hamiltonian replica exchange with gromacs 4.5.3
> using the FEP module and the capabilty of repl_ex.c routine
> to recognize  lambda values as replica exchange quantities.
> I run some tests and they seems to work fine, however, I do not find any
> documentation about it.
> 
> Since it seems that this capability is under development, I have
> some "uncertainty" in using it and I am not completely sure of
> its "reliability".
> I would like to take this opportunity to submit some questions:
> Can I use this capability for production run?
> Where can I find more info?
> 
> Thank you
> Luca
> 
>    
>> This has been added in a branch, and the plan is for this functionality to
>> be included in the next Gromacs release.  We can discuss whether it would
>> be useful for specific individual to use this test code right now, or
>> whether it may be best to wait until there has been a chance for it to be
>> tested more.  There area a number of other free energy changes included in
>> this code as well.
> 
>