You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
13 lines
690 B
13 lines
690 B
2 years ago
|
# Install the requirements
|
||
|
pip install ase pymatgen gmxscript prettytable acpype MDAnalysis
|
||
|
# Make the bashrc
|
||
|
## Merging the Python libraries of CMMDE
|
||
|
echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc
|
||
|
## Merging the CMMDE binaries to your PATH
|
||
|
echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc
|
||
|
echo "export ORCA_COMMAND=/home/adit/opt/orca/orca" >> ~/.bashrc
|
||
|
# PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University
|
||
|
#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc
|
||
|
echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
|
||
|
echo "export DMS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc
|