[gmx-users] gmx_clusterByFeatures - Features Based Conformational Clustering of MD trajectories

[rajendra kumar]

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.                |
|==============================|