Re: [AMBER] Clustering molecule between copies (not between frames)

From: Thomas Cheatham <>
Date: Fri, 30 Jan 2015 09:40:25 -0700 (MST)

> Yes. It is much better if I could cluster molecules *without* removing
> them and have complete trajectories of each clusters (I don't care if it
> is duplicated or not).
> That's why I asked this but it sounds not possible...

Not only is there no code at present, it is not easily possible since each
of the peptides in a given trajectory frame/snapshot are likely in
different clusers, so, for a given frame which peptide would be the
reference for a particular cluster? To do it would require a tremendous
amount of bookkeeping... --tec3

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Received on Fri Jan 30 2015 - 09:00:03 PST
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