OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
Peter Eastman,Raimondas Galvelis,Raul P. Pelaez,Charlles R. A. Abreu,Stephen E. Farr,Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu,Jing Huang,Andreas Kramer,Julien Michel,Joshua A. Mitchell,Vijay S. Pande,Joao P. G. L. M. Rodrigues,Jaime Rodriguez-Guerra,Andrew C. Simmonett,Sukrit Singh,Jason Swails, Philip Turner,Yuanqing Wang,Ivy Zhang,John D. Chodera,Gianni De Fabritiis,Thomas E. Markland The Journal of Physical Chemistry B（2023）
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Computational Chemistry,Molecular Dynamics,Materials Discovery,Machine Learning
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