Hi all,
ptraj appears to have a hard-coded limit on the number of trajectory
frames that can be used as the input for clustering. I have a rather
long trajectory, and I keep hitting an AllocateSymmetricMatrix error
with a complaint that the size of the matrix should be less than 32768.
Is there a way to change this value in the source code and recompile
ptraj to handle bigger frame sets? Or is it an inherent algorithmic
restriction?
Thanks for any suggestions
Sasha
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Received on Mon Aug 24 2009 - 11:11:35 PDT
