PySAGES: flexible, advanced sampling methods accelerated with GPUs

PySAGES: flexible, advanced sampling methods accelerated with GPUs

Abstract Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of the relevant underlying free energy landscapes. In...

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Bibliographic Details
Main Authors: Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus, Riccardo Alessandri, Siva Dasetty, Trung D. Nguyen, Cintia A. Menéndez, Yiheng Wu, Yezhi Jin, Yinan Xu, Samuel Varner, John A. Parker, Andrew L. Ferguson, Jonathan K. Whitmer, Juan J. de Pablo
Format: Article
Language:English
Published: Nature Portfolio 2024-02-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-023-01189-z

Internet

https://doi.org/10.1038/s41524-023-01189-z

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