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# Install the requirements |
# Install the requirements |
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pip install ase pymatgen gmxscript prettytable acpype MDAnalysis |
pip install ase pymatgen gmxscript prettytable acpype MDAnalysis |
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sudo apt install -y cmake |
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sudo apt install -y libblas-dev |
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sudo apt install -y libarpack2-dev |
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sudo apt install -y openbabel |
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# Make the bashrc |
# Make the bashrc |
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## Merging the Python libraries of CMMDE |
## Merging the Python libraries of CMMDE |
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echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc |
echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc |
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## Merging the CMMDE binaries to your PATH |
## Merging the CMMDE binaries to your PATH |
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echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc |
echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc |
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echo "export ORCA_COMMAND=/home/adit/opt/orca/orca" >> ~/.bashrc |
echo "export ORCA_COMMAND=/opt/orca/orca" >> ~/.bashrc |
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# PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University |
# PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University |
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#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc |
#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc |
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echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc |
# If you have GROMACS |
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echo "export DMS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc |
#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc |
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source ~/.bashrc |
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