[gmx-users] k-means clustering in GROMACS

[Nikos Sgourakis]

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 
minimized.
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 
GROMACS.

Nikos

-- 
___________________________
Nikolaos G. Sgourakis, MSc
Center for Biotechnology and Interdisciplinary studies
Troy, NY 12180
www.rpi.edu/~sgourn

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