gmxmmpbsa安装简易版教程

安装openmpi
sudo apt install openmpi-bin libopenmpi-dev openssh-client

Anaconda安装（下载安装包）
chmod +x Anaconda3-2021.11-Linux-x86_64
./Anaconda3-2021.11-Linux-x86_64.sh

conda create --name gmxmmpbsa
conda activate gmxmmpbsa

1.Install dependencies
conda install -c conda-forge ambertools

2.Install PyQt5 if you will use gmx_MMPBSA_ana

pip install PyQt5 -i https://pypi.tuna.tsinghua.edu.cn/simple
pip install pyqt6 -i https://pypi.tuna.tsinghua.edu.cn/simple

python -m pip install gmx_MMPBSA -i https://pypi.tuna.tsinghua.edu.cn/simple

4.更新
python -m pip install gmx_MMPBSA -U