gmx_MMPBSA install
参考 https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/installation/
mpi4py和cupy的联合应用（anaconda环境）：GPU-aware MPI + Python GPU arrays - Angry_Panda - 博客园 (cnblogs.com)
💬 Create a new environment and activate it
conda create -n gmxA python=3.10 -y -q
conda activate gmxA
💬 Install mpi4py and AmberTools
conda install -c conda-forge "mpi4py==3.1.3" "ambertools<=23.3" -y -q
conda install -c conda-forge cupy cudnn cutensor nccl
conda config --add channels conda-forge
conda config --set channel_priority strict
conda install ucx==1.15.0
sudo apt-get update
sudo apt-get install libxcb-cursor0
sudo apt-get install libwayland-client0 libwayland-egl1-mesa
💬 Install PyQt6 required to use the GUI analyzer tool (gmx_MMPBSA_ana). Not needed for HPC
conda install conda-forge::pyqt
sudo apt install libegl1-mesa
sudo apt install libxkbcommon-x11-0 libxkbcommon0
# python -m pip install git+https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA
download and unzip https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA
cd ~/gmx_MMPBSA
pip install .
source /home/adsb/amber22_src/build/CMakeFiles/miniconda/install/envs/gmxa/lib/python3.10/site-packages/GMXMMPBSA/GMXMMPBSA.sh
gmx_MMPBSA <tab> <tab>
LigPlot+ installation (ebi.ac.uk)
PDBsum1 download - Version 2.2 (ebi.ac.uk)
DPI Converter — Change DPI of Image Online, Instantly 300dpi 图片
pip install DuIvyTools
