OpenMM-Python-Force: Deploying Accelerated Python Modules in Molecular Dynamics Simulation

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Dettagli Bibliografici
Pubblicato in:	arXiv.org (Dec 24, 2024), p. n/a
Autore principale:	Wang, Zhi
Altri autori:	Wen, Yan
Pubblicazione:	Cornell University Library, arXiv.org
Soggetti:	Python Source code Modules Data exchange Molecular dynamics Tensors
Accesso online:	Citation/Abstract Full text outside of ProQuest
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Descrizione
Abstract:	We present OpenMM-Python-Force, a plugin designed to extend OpenMM's functionality by enabling integration of energy and force calculations from external Python programs via a callback mechanism. During molecular dynamics simulations, data exchange can be implemented through torch.Tensor or numpy.ndarray, depending on the specific use case. This enhancement significantly expands OpenMM's capabilities, facilitating seamless integration of accelerated Python modules within molecular dynamics simulations. This approach represents a general solution that can be adapted to other molecular dynamics engines beyond OpenMM. The source code is openly available at https://github.com/bytedance/OpenMM-Python-Force.
ISSN:	2331-8422
Fonte:	Engineering Database