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 pool." 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 ? best, Antonio -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
