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