[gmx-developers] Clusterizing a long-time trajectories

Boris Timofeev boristim at mail.ru
Thu Jul 26 14:02:24 CEST 2018

Dear developers!
The existing realization of "gmx cluster" for calculations uses RMSD-matrix, 
quadratically increasing with increase in length of a trajectory,
and already since 20000 frames calculation of clusters becomes impossible 
because of requirements to memory and time.
Whether there are some special methods for a clustering of trajectories of big duration, 
containing 100000 and more frames?
Best wishes
Boris Timofeev.

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