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physics.comp-ph2021★ 42 cited
Human learning for molecular simulations: the Collective Variables Dashboard in VMD
Jérôme Hénin, Laura J. S. Lopes, Giacomo Fiorin
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.…
physics.comp-ph2021★ 1 cited
Fast and accurate multidimensional free energy integration
Jérôme Hénin
Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct comput…