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36 lines
1.7 KiB
36 lines
1.7 KiB
# Install the requirements |
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sudo apt install python3-pip |
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pip install ase pymatgen gmxscript prettytable acpype MDAnalysis statsmodels |
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## Aktifkan dua baris di bawah jika anda ingin menginstall cmmde-gui. |
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#pip install -Iv panel-chemistry==0.0.11 |
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#pip install -Iv jinja2==3.0.1 |
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#pip install py3Dmol |
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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 |
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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=/opt/orca/orca" >> ~/.bashrc |
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echo "export XTB_COMMAND=/usr/local/bin/xtb" >> ~/.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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## Aktifkan baris di bawah jika anda sudah menginstall DCDFTBMD |
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#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc |
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# If you have GROMACS |
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#echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc |
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#echo "export GROMACS_DIR=/path/to/gromacs/build/bin" >> ~/.bashrc |
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#echo "alias gmx='path/to/gromacs/bin/gmx'" >> ~/.bashrc |
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#echo "export GROMACS_FF=/path/to/gromacs/source/share/top" |
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#echo "export AMBER_FF=/path/to/miniconda/dat/leap/cmd" |
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#echo "export DFTB_COMMAND=/path/to/dftb+/bin/dftb+" |
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#echo "export DPTOOLS_DIR=/path/to/dftbplus/tools/dptools/bin" |
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# If you have DOCK6 |
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#echo "export DMS_COMMAND=/usr/local/bin/dms" >> ~/.bashrc |
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#echo "export DOCK_DIR=/path/to/dock6/bin" >> ~/.bashrc |
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#echo "export DOCK_PARM=/path/to/dock6/parameters" >> ~/.bashrc |
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## Pada kasus-kasus tertentu, source ~/.bashrc akan perlu dilakukan secara manual jika cmmde.py tidak terdeteksi di $PATH |
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source ~/.bashrc
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