[AMBER] algorithm for clustering solvent molecules?

From: Jose Borreguero <borreguero.gmail.com>
Date: Sat, 1 Aug 2015 21:23:42 -0400

Dear AMBER users,

My system is very inhomogeneous regarding the spatial distribution of
solvent molecues. I want to cluster these molecules with the algorithm
"hieragglo" of the "cluster" command in cpptraj. However, it seems this
command can only cluster frames because the distance metric is evaluated
between frames. What I want to do is to cluster the solvent molecules for
each frame, independent of other frames. Is this possible to do with
cpptraj? If not, do you know of other program that can do this?

-Jose Borreguero
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Received on Sat Aug 01 2015 - 18:30:03 PDT
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