[gmx-developers] Clusterizing a long-time trajectories
boristim at mail.ru
Thu Jul 26 14:02:24 CEST 2018
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-developers