VMD-L Mailing List
From: Bennion, Brian (bennion1_at_llnl.gov)
Date: Fri Jul 22 2016 - 11:25:50 CDT
according to the manual the measure cluster output is a list of frames from the trajectory. Basically if numcluster is 5 then you get 5 plus 1 lists out. the last list composed of frames that did not meet any of the criteria of the other sets.
This is fine.
When looking at each individual list there is a frame number at the beginning that is out of sequence with the rest of the frames. At first I thought this was an ordering issue or perhaps the number of frames in the cluster. Neither of those are the case and the documentation is silent on why this number is out of order.
If I had to guess, the frame seems to fall some where near the middle of each cluster.
Is this correct? If so, can the frame be used as a representative of the cluster?
Thank you for your help.