[gmx-users] Replica Exchange Analysis Tools

David van der Spoel spoel at xray.bmc.uu.se
Tue Jan 16 18:33:25 CET 2007

Robert Johnson wrote:
> Hello everyone,
> I'm using the current development version of Gromacs to perform
> replica exchange MD. Are there any Gromacs tools to aid in the
> analysis of the trajectories. For example, are there tools that enable
> trajectories grouped by temperature? Is there a way to determine the
> temperature of a replica as a function of time?
> Thanks,
> Bob Johnson
> PhD Student
> University of Pennsylvania
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There is a script in src/contrib/scripts/demux.pl that will give you 
this info. Please check and double check. It also gives input to trjcat 
for demultiplexing trajectories. If you really are using the development 
version, then do a cvs update, I just added a feature today.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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