Dear GROMACS users, I have developed a tool (hybrid C++ and Python) for features-based conformational clustering of MD trajectories. Its source code is available here: <goog_2029866993>https://github.com/rjdkmr/gmx_clusterByFeatures. For more detail about the tool, please visit here: https://gmx-clusterbyfeatures.readthedocs.io. It is very easy to install (sudo pip3 install gmx-clusterByFeatrues).
I have also presented an example to cluster ligand conformations with respect to receptor ( https://gmx-clusterbyfeatures.readthedocs.io/en/latest/examples/ligand_cluster.html ).I am also working on other examples. Feedback are welcome. Thanks and regards, Rajendra -- |==============================| |* Dr. Rajendra Kumar *| | Post-Doctoral Researcher | | Department of Chemistry | | Umeå University <http://www.umu.se/english/>, | | Umeå, Sweden. | |==============================| -- 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.
