# molecular-dynamics-simulation

**Repository Path**: dragonpara/molecular-dynamics-simulation

## Basic Information

- **Project Name**: molecular-dynamics-simulation
- **Description**: fork from https://gitlab.com/brucefan1983/molecular-dynamics-simulation.git
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2022-01-18
- **Last Updated**: 2022-01-18

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# molecular-dynamics-simulation

An introduction to molecular dynamics simulation


* [第一章：从一个简单的分子动力学模拟程序开始](./01-simple-md)
* [第二章：用近邻列表加速分子动力学模拟](./02-neighbor-list)
* [第三章：控温算法和NVT系综](./03-thermostat)
* [第四章：控压算法和NPT以及NPH系综](./04-barostat)
* [第五章：经验势函数](./05-empirical-potentials)
* [第六章：简单静态性质的分子动力学模拟](./06-static-properties)
* [第七章：扩散过程的分子动力学模拟](./07-diffusion)
* [第八章：热输运的分子动力学模拟](./08-thermal-transport)
* [第九章：分子动力学模拟的GPU加速](./09-gpu-acceleration)
* [第十章：机器学习势函数](./10-machine-learning-potentials)
* [第十一章：远离平衡态的分子动力学模拟](./11-nonsteady)
* [附录 A：经典力学回顾](./A-classical-mechanics-review)
* [附录 B：热力学回顾](./B-thermodynamics-review)
* [附录 C：统计力学回顾](./C-statistical-mechanics-review)
* [附录 D：C++编程回顾](./D-cpp-review)