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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
  • 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

pip install gromacs-mdkit

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