TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical SummariesClick to copy article linkArticle link copied!
- Thibault Tubiana*Thibault Tubiana*E-mail: [email protected] (T.T.).Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, University Paris-Sud, Université Paris-Saclay, 91198 Gif sur Yvette cedex, FranceMore by Thibault Tubiana
- Jean-Charles CarvailloJean-Charles CarvailloInstitute for Integrative Biology of the Cell (I2BC), CEA, CNRS, University Paris-Sud, Université Paris-Saclay, 91198 Gif sur Yvette cedex, FranceMore by Jean-Charles Carvaillo
- Yves BoulardYves BoulardInstitute for Integrative Biology of the Cell (I2BC), CEA, CNRS, University Paris-Sud, Université Paris-Saclay, 91198 Gif sur Yvette cedex, FranceMore by Yves Boulard
- Stéphane BressanelliStéphane BressanelliInstitute for Integrative Biology of the Cell (I2BC), CEA, CNRS, University Paris-Sud, Université Paris-Saclay, 91198 Gif sur Yvette cedex, FranceMore by Stéphane Bressanelli
Abstract

It is extremely helpful to be able to partition the thousands of frames produced in molecular dynamics simulations into a limited number of most dissimilar conformations. While robust clustering algorithms are already available to do so, there is a distinct need for an easy-to-use clustering program with complete user control, taking as input a trajectory from any molecular dynamics (MD) package and outputting an intuitive display of results with plots allowing at-a-glance analysis. We present TTClust (for Trusty Trajectory Clustering), a python program that uses the MDTraj package to fill this need.
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