[gmx-users] REMD ensemble of states

Abramyan, Tigran tigran at email.unc.edu
Tue Nov 8 04:54:55 CET 2016


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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