[gmx-users] Reference of the algorithm gromos in g_cluster

Antonio De Nicola adenicola at unisa.it
Fri May 1 09:27:31 CEST 2015

I used the tool g_cluster of gromacs (4.5.1) to obtain clusters from my simulations. As option of g_cluster, you can chose the cluster algorithm gromos.  

"gromos: use algorithm as described in Daura et al. (Angew. Chem. Int. Ed.
1999, 38, pp 236-240). Count number of neighbors using cut-off, take structure
with largest number of neighbors with all its neighbors as cluster and
eliminate it from the pool of clusters. Repeat for remaining structures in

The reference of Daura seems not correct. In such paper  I did not found information or description about how the algorithm works. 
Someone has a correct reference or can help me to find it ?


More information about the gromacs.org_gmx-users mailing list