ChemCaculationScripts

Useful scripts for chemical caculation, such as Gaussian, orca and Multiwfn.

Scripts

script	function
smd-file-generator	generate file to caculate Gibbs free energy with smd (Solvation Model Based on Density)
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.

smd-file-generator.py

Use this script to generate files to caculate the Gibbs free energy with smd.

Reference: 谈谈隐式溶剂模型下溶解自由能和体系自由能的计算

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.

python ev2kcal.py vtx.pdb vtx-kcal.pdb

out2gjf.py

A easy way to extract and save final converged structure from .out file.

python out2gjf.py  # handle all the .out files in current path.
python out2gif.py H2O.out  # extract from H2O.out.