[gmx-users] replica exchange
Martina Bertsch, PhD
mbe404 at lulu.it.northwestern.edu
Fri Nov 21 21:27:00 CET 2003
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.
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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