[gmx-users] k-means clustering in GROMACS
sgourn at rpi.edu
Sun Jan 7 22:06:53 CET 2007
Dear GROMACS users,
Here I have implemented the k-means clustering algorithm in the
original GROMACS module, gmx_cluster.c (called by the wrapper g_cluster).
k-means is a heuristic algorithm that finds the partition of n points
(conformations) in k groups (clusters), such that the sum of the
distances of each point from the centroid of its belonging cluster is
To compile, re-run make after replacing the original file: `make g_cluster`
Most of the in-line options of the original program work. However, there
are no output structure files. Instead, `./g_cluster -method kmeans etc`
will produce a file with the indeces of all conformations within each
one of the k clusters (k-means.dat), and a list of all centroids
(centroids.dat). The conformations can then be easily retrieved from
the original trajectory file.
Please, let me know of any difficulties in compiling/running kmeans for
Nikolaos G. Sgourakis, MSc
Center for Biotechnology and Interdisciplinary studies
Troy, NY 12180
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