[gmx-users] REMD ensemble of states
mark.j.abraham at gmail.com
Tue Nov 8 11:54:12 CET 2016
Mdrun wrote that. You made the trajectories contiguous with the demux.
On Tue, 8 Nov 2016 04:55 Abramyan, Tigran <tigran at email.unc.edu> wrote:
> I conducted REMD, and extracted the trajectories via
> trjcat -f *.trr -demux replica_index.xvg
> And now I was wondering which *.xtc file is the ensemble of states at the
> baseline replica (lowest temperature replica). Intuitively my guess is that
> the numbers in the names of *_trajout.xtc files correspond to the replica
> numbers starting from the baseline, and hence 0_trajout.xtc is the ensemble
> of states at the baseline replica, but I may be wrong.
> Please suggest.
> Thank you,
> Tigran M. Abramyan, Ph.D.
> Postdoctoral Fellow, Computational Biophysics & Molecular Design
> Center for Integrative Chemical Biology and Drug Discovery
> Eshelman School of Pharmacy
> University of North Carolina at Chapel Hill
> Chapel Hill, NC 27599-7363
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