A molecular dynamics preprocessing toolkit for GROMACS
Project description
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（保持分子顺序）
- ⚙️ 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（使用 Rich 库）
- 🧪 测试模式验证安装
📦 安装
pip install gromacs-mdkit
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