[gmx-users] replica exchange

[Martina Bertsch, PhD]

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:

http://mmtsb.scripps.edu/software/mmtsbtoolset.html

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

Regards,

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.
>
>Thanks
>
>Ilya
>