[gmx-users] replica exchange
ichorny at maxwell.compbio.ucsf.edu
Fri Nov 21 22:28:00 CET 2003
Is it set up to work with gromacs? Looks like just CHARMM and Amber.
On Fri, 2003-11-21 at 12:29, Martina Bertsch, PhD wrote:
> 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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