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

Tallennettuna:

Bibliografiset tiedot
Julkaisussa:	arXiv.org (Dec 24, 2024), p. n/a
Päätekijä:	Wang, Zhi
Muut tekijät:	Wen, Yan
Julkaistu:	Cornell University Library, arXiv.org
Aiheet:	Python Source code Modules Data exchange Molecular dynamics Tensors
Linkit:	Citation/Abstract Full text outside of ProQuest
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Kuvaus
Abstrakti:	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
Lähde:	Engineering Database