https://github.com/liyigerry/gmx
molecular dynamics simulation and analysis. 分子动力学模拟和分析。
https://github.com/liyigerry/gmx
gromacs md plumed pymol
Last synced: 2 months ago
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molecular dynamics simulation and analysis. 分子动力学模拟和分析。
- Host: GitHub
- URL: https://github.com/liyigerry/gmx
- Owner: liyigerry
- Created: 2015-08-24T13:22:08.000Z (almost 10 years ago)
- Default Branch: master
- Last Pushed: 2019-10-03T05:05:00.000Z (over 5 years ago)
- Last Synced: 2025-03-24T03:11:20.561Z (3 months ago)
- Topics: gromacs, md, plumed, pymol
- Language: Jupyter Notebook
- Homepage:
- Size: 28.6 MB
- Stars: 38
- Watchers: 2
- Forks: 9
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Gromacs模拟协议、轨迹分析、测试分析
## Gromacs相关
1. 安装笔记[gmx_install.sh](./gmx_install.sh)
2. 模拟脚本[gmx_mpi.sh](./gmx_mpi.sh)
3. 模拟设置mdp文件[gmx_mdp_files](./gmx_mdp_files)
4. 轨迹分析[trajectory_analysis_by_Gromacs](./trajectory_analysis_by_Gromacs.md)
## 笔记
1. [李毅笔记](./notes/李毅笔记.md)
2. [梁晶步骤](./notes/梁晶步骤.txt)
3. [杜星笔记](./notes/杜星笔记)
3. [元动力学](./notes/metadynamics.md)
## 小技巧
1. linux相关[linux.md](./tips/linux.md)
2. gnuplot绘图技巧[gnuplot.md](./tips/gnuplot.md)
3. openmm安装[openmm.md](./tips/openmm.md)