[gmx-users] CLUSTERING:Number of clusters as function of time.
feenstra at chem.vu.nl
Mon Nov 3 10:05:02 CET 2003
David van der Spoel wrote:
> On Fri, 31 Oct 2003, Mr.Sridhar wrote:
>>In the result file (clust-id.xvg), I found the number of clusters increase
>>and decrease. To my knowledge, the number of clusters should steadily
>>increase with time and then reach a plateau where the system visits no
>>more new conformations.
> You can have at most one cluster per timestep. I think clust-id.xvg gives
> you something else. In fact I think it first does the cluster analysis
> over the complete trajectory, and then this file goves you for each
> timestep the cluster-identification number.
Right - so, when you re-visit a previous cluster, obviously the ID number
goes down then.
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| _ _ ___,| K. Anton Feenstra |
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