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
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
gromacs_mdkit-1.0.3.tar.gz
(8.8 kB
view details)
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file gromacs_mdkit-1.0.3.tar.gz.
File metadata
- Download URL: gromacs_mdkit-1.0.3.tar.gz
- Upload date:
- Size: 8.8 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.3
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
be8926cbde5bf166fe81bb050b162b64e63ee7a7f99eb977360943ad16ee03c0
|
|
| MD5 |
2908c88d17d41d128ccdbd7e424ea574
|
|
| BLAKE2b-256 |
2471ac76ac2e92ed952b4870cd9bd7d7f22bb72826ccad16f6383420dc23aa60
|
File details
Details for the file gromacs_mdkit-1.0.3-py3-none-any.whl.
File metadata
- Download URL: gromacs_mdkit-1.0.3-py3-none-any.whl
- Upload date:
- Size: 8.8 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/6.2.0 CPython/3.12.3
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
753668a1c615b69adcab9f8e40315689709ab827a7ae217c108db1ab1a43d9d3
|
|
| MD5 |
a1ec6a6c4bfd2d30ef58b1c50842ea0b
|
|
| BLAKE2b-256 |
5e779fc2ee7f7f66c6f9413b00d0d64a5605968efd60cfcc05dbc30313f86e8f
|
