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

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I whakaputaina i:	arXiv.org (Dec 24, 2024), p. n/a
Kaituhi matua:	Wang, Zhi
Ētahi atu kaituhi:	Wen, Yan
I whakaputaina:	Cornell University Library, arXiv.org
Ngā marau:	Python Source code Modules Data exchange Molecular dynamics Tensors
Urunga tuihono:	Citation/Abstract Full text outside of ProQuest
Ngā Tūtohu:	Tāpirihia he Tūtohu Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!

Whakaahuatanga
Whakarāpopotonga:	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
Puna:	Engineering Database