[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?
> Bob Johnson
> PhD Student
> University of Pennsylvania
> gmx-users mailing list gmx-users at gromacs.org
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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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