标题： LAMMPS模拟软件的一套教程 显示英文标题

标题： A Set of Tutorials for the LAMMPS Simulation Package

摘要： 开放源代码分子模拟软件包的可用性使科学家和工程师能够专注于运行和分析模拟，而无需编写、并行化和验证自己的模拟软件。 尽管如此，分子模拟因此对更广泛的受众变得可访问，但这类软件包的“黑箱”性质以及众多选项和功能可能会使正确使用它们变得具有挑战性，尤其是对于MD模拟领域的初学者而言。 LAMMPS 是一种多功能的分子模拟代码，旨在建模跨材料科学和计算化学广泛应用的基于粒子的系统，包括原子尺度、粗粒度、介观尺度、无网格连续体和离散元模型。 LAMMPS 能够在从小型台式计算机到大规模超级计算环境的各种规模的模拟中高效运行。 其灵活性和可扩展性使其成为原子和分子系统以及更广泛领域复杂和大规模模拟的理想选择。 本文介绍了一套教程，旨在使新用户更容易学习 LAMMPS。 前四个教程涵盖了在 LAMMPS 中运行不同复杂度系统的分子模拟基础。 接下来的四个教程介绍了更高级的分子模拟技术，特别是反应力场的使用、巨正则蒙特卡罗方法、增强采样和 REACTER 协议的应用。 此外，我们介绍了 LAMMPS-GUI，一个增强的跨平台图形文本编辑器，专门用于与 LAMMPS 一起使用，并能够在编辑的输入上直接运行 LAMMPS。 LAMMPS-GUI 在教程中作为主要工具用于编辑输入、运行 LAMMPS、提取数据和可视化模拟系统。 显示英文摘要

摘要： The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While molecular simulations thus become accessible to a larger audience, the `black box' nature of such software packages and wide array of options and features can make it challenging to use them correctly, particularly for beginners in the topic of MD simulations. LAMMPS is one such versatile molecular simulation code, designed for modeling particle-based systems across a broad range of materials science and computational chemistry applications, including atomistic, coarse-grained, mesoscale, grid-free continuum, and discrete element models. LAMMPS is capable of efficiently running simulations of varying sizes from small desktop computers to large-scale supercomputing environments. Its flexibility and extensibility make it ideal for complex and extensive simulations of atomic and molecular systems, and beyond. This article introduces a suite of tutorials designed to make learning LAMMPS more accessible to new users. The first four tutorials cover the basics of running molecular simulations in LAMMPS with systems of varying complexities. The second four tutorials address more advanced molecular simulation techniques, specifically the use of a reactive force field, grand canonical Monte Carlo, enhanced sampling, and the REACTER protocol. In addition, we introduce LAMMPS-GUI, an enhanced cross-platform graphical text editor specifically designed for use with LAMMPS and able to run LAMMPS directly on the edited input. LAMMPS-GUI is used as the primary tool in the tutorials to edit inputs, run LAMMPS, extract data, and visualize the simulated systems.