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

-д хадгалсан:

Номзүйн дэлгэрэнгүй
-д хэвлэсэн:	arXiv.org (Dec 24, 2024), p. n/a
Үндсэн зохиолч:	Wang, Zhi
Бусад зохиолчид:	Wen, Yan
Хэвлэсэн:	Cornell University Library, arXiv.org
Нөхцлүүд:	Python Source code Modules Data exchange Molecular dynamics Tensors
Онлайн хандалт:	Citation/Abstract Full text outside of ProQuest
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!

Тодорхойлолт
Хураангуй:	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
Эх сурвалж:	Engineering Database