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

Guardado en:
Publicado en:arXiv.org (Dec 24, 2024), p. n/a
Autor principal: Wang, Zhi
Otros Autores: Wen, Yan
Publicado:
Cornell University Library, arXiv.org
Materias:
Python
Source code
Modules
Data exchange
Molecular dynamics
Tensors
Acceso en línea:Citation/Abstract
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Resumen: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
Fuente:Engineering Database