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

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書誌詳細
出版年:	arXiv.org (Dec 24, 2024), p. n/a
第一著者:	Wang, Zhi
その他の著者:	Wen, Yan
出版事項:	Cornell University Library, arXiv.org
主題:	Python Source code Modules Data exchange Molecular dynamics Tensors
オンライン･アクセス:	Citation/Abstract Full text outside of ProQuest
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その他の書誌記述
抄録:	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
ソース:	Engineering Database