Re: How to get the acceptance ratio in REMD

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Mar 12 2009 - 08:22:38 CDT

On Mon, 2009-03-09 at 17:59 -0400, Yunlang Li wrote:
> Hello everyone,

> I'm using NAMD to run Replica Exchange MD. Now I can get the
> distribution graph, but still I can't understand what the acceptance
> ratio is. It's not even a statistical or mathematical word anyway...

it is a well defined entity in monte carlo simulations.
please check out a text book on that issue, e.g. frenkel/smit
'understanding molecular simulations'.

acceptance ratio is the probability to that two adjacent simulation
temperatures are swapped.

> Could anyone tell me what it stands for, or where I can search for a
> method, please? Thanks in advance!

well, have you tried searching the literature for references on REMD?

cheers,
   axel.

> Sincerely,
> Rubisco
> NYU

-- 
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Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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