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

Saved in:

Bibliographic Details
Published in:	arXiv.org (Dec 24, 2024), p. n/a
Main Author:	Wang, Zhi
Other Authors:	Wen, Yan
Published:	Cornell University Library, arXiv.org
Subjects:	Python Source code Modules Data exchange Molecular dynamics Tensors
Online Access:	Citation/Abstract Full text outside of ProQuest
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
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
Source:	Engineering Database