Human learning for molecular simulations: the Collective Variables Dashboard in VMD
Jérôme Hénin,
Laura J. S. Lopes,
Giacomo Fiorin
Abstract:The Collective Variables Dashboard is a software tool for real-time, seamless exploration of molecular structures and trajectories in a customizable space of collective variables. The Dashboard arises from the integration of the Collective Variables Module with the visualization software VMD, augmented with a fully discoverable graphical interface offering interactive workflows for the design and analysis of collective variables. Typical use cases include a priori design of collective variables for enhanced sa… Show more
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