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

Wedi'i Gadw mewn:

Manylion Llyfryddiaeth
Cyhoeddwyd yn:	arXiv.org (Dec 24, 2024), p. n/a
Prif Awdur:	Wang, Zhi
Awduron Eraill:	Wen, Yan
Cyhoeddwyd:	Cornell University Library, arXiv.org
Pynciau:	Python Source code Modules Data exchange Molecular dynamics Tensors
Mynediad Ar-lein:	Citation/Abstract Full text outside of ProQuest
Tagiau:	Ychwanegu Tag Dim Tagiau, Byddwch y cyntaf i dagio'r cofnod hwn!

Disgrifiad
Crynodeb:	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
Ffynhonnell:	Engineering Database