> 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 30 2015 - 09:00:03 PST
