Python module to calculate vicinal coupling constant from Molecular Dynamics. A Jupyter Notebook with a quickstart example and adding hydrogens example shows how to use JCalc.
pip install jcalcdocker pull jlmeirelles/jcalc:latestjcalc -x sim.xtc -t sim.tpr -n j_input.tsvjcalc -i pdb_dir -n j_input.tsvjcalc -p file.pdb -i j_input.tsvdocker run -v $(pwd):/home/data jlmeirelles/jcalc -x sim.xtc \
-t sim.tpr -n j_input.tsv