AAmatcher

General Information

• 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

Installation

• git clone https://github.com/hits-mbm-dev/AAmatcher.git
• cd AAmatcher
• pip install -e .

Usage

Python

from AAmatcher import read_rtp, seq_from_filename, generate_radical_reference,read_g09, match_mol, write_trjtopdb

function descriptions available soon