MACH is a software for calculation of partial atomic charges via empirical methods and for their parameterization.
- Python: 3.6-3.8
- Numpy: 1.19.1
- Scipy: 1.5.2
- Numba: 0.51.2
- Termcolor: 1.1.0
- Bokeh: 2.2.1
Optionally:
- Argcomplete: 1.12.1
All this packages can be installed via Anaconda https://www.anaconda.com/download. For example:
conda install numpy scipy numba bokeh termcolor argcompleteClone the repository and run script mach.py. For example:
git clone https://github.com/dargen3/MACH
cd MACH
python ./mach.py --helpsdf file described in http://c4.cabrillo.edu/404/ctfile.pdf