基于MiMiC框架的多尺度分子动力学模拟。

IF 1.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Chimia Pub Date : 2025-04-30 DOI:10.2533/chimia.2025.220

Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen, Ursula Rothlisberger

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引用次数: 0

摘要

多尺度模拟是计算化学中必不可少的技术，它提供了对跨越时间和空间尺度的复杂现象的见解。由于对这些过程的动力学特别感兴趣，我们开发了MiMiC，这是一个适用于高性能计算的高效多尺度分子动力学模拟框架。它的一个关键特征是灵活的设计，其中外部专门的程序处理单个子系统。本文回顾了MiMiC的核心特性和一些最新进展，特别是OpenMM和CP2K的集成。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Multiscale Molecular Dynamics Simulations with the MiMiC Framework.

Multiscale simulations are essential techniques in computational chemistry, providing insights into complex phenomena across extended temporal and spatial scales. With a particular interest in the dynamics of such processes, we developed MiMiC, a framework for efficient multiscale molecular dynamics simulations suited for high-performance computing. One of its key characteristics is a flexible design where external specialized programs handle individual subsystems. This article reviews the core features and some recent advancements in MiMiC, particularly the integration of OpenMM and CP2K.

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来源期刊

Chimia 化学-化学综合

CiteScore

1.60

自引率

0.00%

发文量

144

审稿时长

2 months

期刊介绍： CHIMIA, a scientific journal for chemistry in the broadest sense covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.