AMBER Archive (2004)

Subject: AMBER: ptraj and clustering

From: Fabian Boes (fabian.boes_at_itb.uni-stuttgart.de)
Date: Fri Oct 15 2004 - 03:15:51 CDT

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Dear Mr. Cheatham,

i heared some rumours (don't ask me where, mailing list?) that the new
PTRAJ version might contain some functionality to cluster the
conformations of a trajectory. I know that many people recommand the
NMRClust program, but it has its limitations with 5k or more conformations.

I just wanted to ask if this is really planned or not because we are
think about writing our on program. But if PTRAJ will have such a
feature in the near future we might save a lot of time and work :-)

Bye,

Fabian

- --

Fabian Bös

Institute of Technical Biochemistry
University of Stuttgart / Germany

Phone: +49-711-6857481
Fax: +49-711-6853196
Email: fabian.boes_at_itb.uni-stuttgart.de

http://www.itb.uni-stuttgart.de

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