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13 lines
690 B
13 lines
690 B
2 years ago
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# Install the requirements
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pip install ase pymatgen gmxscript prettytable acpype MDAnalysis
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# Make the bashrc
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## Merging the Python libraries of CMMDE
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echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc
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## Merging the CMMDE binaries to your PATH
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echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc
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echo "export ORCA_COMMAND=/home/adit/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
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#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc
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echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
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echo "export DMS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
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