[gmx-users] replica exchange

Martina Bertsch, PhD mbe404 at lulu.it.northwestern.edu
Fri Nov 21 21:27:00 CET 2003

Greetings, Ilya.

Replica exchange has been implemented in the Multiscale Modeling Tools 
for Structural Biology (MMTSB), a joint effort of the Scripps Research 
Institute, Pittsburgh Supercomputing Center and several universities. 
The toolkit can be downloaded, along with extensive documentation from:


Particularly interesting for you might be the PSC 2003 Workshop lecture 
notes and tutorial #6 on replica exchange.


Martina Bertsch, Ph.D.
Northwestern University
Feinberg School of Medicine
Molecular Pharmacology and Biological Chemistry
303 East Chicago Avenue
Chicago, IL 60611

Ilya Chorny wrote:

>Has anyone done replica exchange in gromacs. (i.e written the scripts to
>due replica exchange). It seems like it would be pretty straight forward
>but I don't want to reinvent the wheel if its already been invented.

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