Useful scripts for chemical caculation, such as Gaussian, orca and Multiwfn.
Scripts
| script | function |
|---|---|
| ev2kal | cover uint of B-factor field (i.e. ESP) in vtx.pdb caculated by Multiwfn. |
| out2gjf | extract and save final converged structure from .out file. |
ev2kal.py
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.
1 | python ev2kcal.py vtx.pdb vtx-kcal.pdb |
out2gjf.py
A easy way to extract and save final converged structure from .out file.
1 | python out2gjf.py # handle all the .out files in current path. |
