AMBER Archive (2004)

Subject: AMBER: Clustering in PTRAJ

Date: Tue Nov 02 2004 - 19:38:31 CST

Hello All,

It has been mentioned previously on this list that ptraj may soon have
the capability to cluster trajectories. What is the current status of
this? A quick look shows that there seems to be 2D RMS code in the
Amber 8 version of ptraj, but no sign of clustering.

We have simulation data that we would like to perform a clustering
analysis on, we've had a few problems with NMRclust, and the ability to
do this from within ptraj would be very useful.

Thanks for your help,

Stephen Titmuss
CSIRO Health Sciences and Nutrition
343 Royal Parade
Parkville, Vic. 3052
Tel: +61 3 9662 7289
Fax: +61 3 9662 7347
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