[gmx-users] fixed number of clusters from a MD simulation

Rebeca García Fandiño regafan at hotmail.com
Tue Mar 31 01:59:57 CEST 2015


Dear Gromacs users,
I am trying to find a method to obtain a fixed 
number of clusters (using g_cluster) from a MD simulation. The search of
 clusters is very "manual", depending a lot of the cutoff selected for 
the analysis. Is there any way to calculate a fixed number of clusters 
from a MD simulation, in such way that the program calculates the proper
 cutoff to provide the exact number asked by the user?
Best wishes,
Rebeca.

Dr. Rebeca Garcia
Santiago de Compostela University
Spain
 		 	   		  


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