OpenMM–MiMiC Interface for Efficient and Flexible Multiscale Simulations

doi:10.1021/acs.jcim.5c00415

2025-06-23

Andrea Levy

Andrej Antalík

Jógvan Magnus Haugaard Olsen

Ursula Röthlisberger *

DOI：10.1021/acs.jcim.5c00415

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摘要

En 中文

MiMiC是一个灵活且高效的框架，用于多尺度模拟，其中不同的子系统由单独的客户程序处理。在这项工作中，我们介绍了一个与OpenMM的新接口，用于作为MM客户程序，并展示了其在QM/MM MD模拟中的效率。除了其高性能，特别是在GPU上，以及广泛的功能选择外，OpenMM是一个高度灵活且易于扩展的程序，非常适合开发新的多尺度方法。得益于MiMiC的开放式设计，OpenMM–MiMiC接口将自动支持任何与MiMiC接口的新QM客户程序用于QM/MM，并且只需最少的更改即可实现新的多尺度方法，从而开辟了超越静电嵌入QM/MM的新研究方向。

Keyword:

MiMiC

OpenMM

QM/MM

multiscale simulations

molecular dynamics

期刊

Journal of Chemical Information and Modeling

IF:

5.3

论文数:

9.1K

被引数:

4.0W

机构

Laboratory of Computational Chemistry and Biochemistry

学者数:

论文数: 2

被引数: 0

technical university of denmark

学者数:

2.6W

论文数: 2.8W

被引数: 37

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