- this is a toolbox that provides functions to convert amino acid structures from g09 logfiles to gromacs convertible pdb files
- ASE is used to read output from g09 logfiles
git clone https://github.com/hits-mbm-dev/AAmatcher.git
cd AAmatcher
pip install -e .
from AAmatcher import read_rtp, seq_from_filename, generate_radical_reference,read_g09, match_mol, write_trjtopdb
function descriptions available soon