Dear Amber users, I wasn t using ptraj for some time and now I need to cluster trajectory. I use the same sript that I was using earlier, but results are different.
I need representative and average pdb for each of 10 clusters resulted from constrained MD trajectories.
trajin heat.mdcrd
trajin density.mdcrd
cluster out representative pdb average pdb averagelinkage
clusters 10 mass rms :1-210.CA,C,N,O
previously I was getting 10 different groups of files - .pdb, .mdcrd and out for each cluster,
but now I get nothing, although I use the same line in ptraj as 1-2 years ago.
Has anything changed?
Best regards,
Andrew
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Received on Mon Jan 30 2012 - 03:00:02 PST
