Hello,
I am calculating rmsd values of my snapshots with respect to a
reference structure, in terms of several structural parameters such as
angles/torsion angles etc. I want to cluster these rmsd values using
different clustering algorithms. I was hoping to use the cluster
option of ptraj module, which is part of the ambertools 1.4 package.
However, ptraj seems to accept only the trajectory as input, and then
produce rms | dme values, and process them further for clustering. Is
it possible to 'tell' ptraj to directly accept an input file with time
versus rmsd values?
thanks,
arvind
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Received on Thu Sep 02 2010 - 08:00:05 PDT
