Dear Amber users,
As I reported before (see
http://archive.ambermd.org/201211/0413.html),
ptraj crashes upon some clustering calculations so I'm trying to use
cpptraj instead... Ptraj allows to compare clusterings with different
number of clusters with the help of several metrics (DBI, pSF, SSR/SST).
How about cpptraj? It seems to me that cpptraj does not report such
metrics. So, without such tools, how can one decide which number of
clusters is the optimal one?...
Best, AJ
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Received on Mon Dec 10 2012 - 16:30:02 PST
