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PySAGES: Flexible, Advanced Sampling Methods Accelerated with GPUs

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

NPJ COMPUTATIONAL MATERIALS（2024）

Cited 5|Views55

Key words

Computational Chemistry,Phase Transitions

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