Metadata-Version: 2.4
Name: gromacs-mdkit
Version: 1.0.0
Summary: A molecular dynamics preprocessing toolkit for GROMACS
Home-page: https://github.com/yourusername/gromacs-mdkit
Author: Pengcheng Li
Author-email: Pengcheng Li <your-email@example.com>
License: MIT
Project-URL: Homepage, https://github.com/yourusername/gromacs-mdkit
Project-URL: Bug Tracker, https://github.com/yourusername/gromacs-mdkit/issues
Keywords: gromacs,molecular dynamics,chemistry,simulation
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Intended Audience :: Science/Research
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: rich>=13.0.0
Requires-Dist: periodictable>=1.6.0
Provides-Extra: dev
Requires-Dist: pytest; extra == "dev"
Requires-Dist: black; extra == "dev"
Requires-Dist: flake8; extra == "dev"
Dynamic: author
Dynamic: home-page
Dynamic: requires-python

# GROMACS MDKit

一个用于 GROMACS 分子动力学模拟的预处理工具包。

## 功能特性

- 自动构建模拟盒子（使用 Packmol）
- 自动生成拓扑文件
- 提供 GROMACS 参数文件模板
- 简化预平衡工作流程
- 美观的命令行界面

## 安装

```bash
pip install gromacs-mdkit
