[gmx-users] cluster molecules

Santi Esteban Martin sanesmar at alumni.uv.es
Thu May 26 14:22:09 CEST 2005

Dear gromacs list,

I need to count the number of aggregates cluster of molecules using
some simple criteria like that:
Two molecules are part of an aggregate when their center of mass
are within a certain distance/cut-off.  

But I cannot figure out how to do that using gromacs standard routines.

Does anyone has implemented this or something similar ?
Any hint about were to look for would be appreciated !


Universidad de Valencia, SPAIN.
Dpt.Bioquímica y Biología Molecular
C/ Dr. Moliner, 50.
46100 Burjassot (Valencia)
PHONE: +34 963543797
FAX: +34 963544635

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