Useful scripts for chemical caculation, such as Gaussian, orca and Multiwfn.
|ev2kal||cover uint of B-factor field (i.e. ESP) in
|out2gjf||extract and save final converged structure from
The unit of B-factor field (i.e. ESP) in vtx.pdb caculated by Multiwfn could be eV or kcal/mol. Use this script to unify the unit to kcal/mol.
python ev2kcal.py vtx.pdb vtx-kcal.pdb
A easy way to extract and save final converged structure from
python out2gjf.py # handle all the .out files in current path.