[gmx-users] g_clustsize -mol

Dagmar Floeck d.floeck at caspur.it
Mon Sep 13 17:54:24 CEST 2004


dear gromacs-users,

it seems there is a bug in the g_clustsize routine in the gromacs 3.2.1
version.
when you clusterize molecules (-mol option) sometimes some of the
cluster
analysis output (csize.xpm) is wrong and even impossible (like having
throughout
the simulation time one cluster of each size (1 molecule, 2
molecules......)....even though the total number
exceeds you total number of molecules...)
has anyone noticed this yet or maybe found a way around it? :-)

thanks for your help

dagmar
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