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About

This short script can help you visualize ESP points from Gaussian16 logfiles and pyRESP logfiles using PyMol.

Examples

load Gaussian16 file:

run main.py
load_gaussian_esp $PATH_to_Gaussian_file

load_gaussian_esp ./test/Gaussian.log

load PyRESP file:

run main.py
load_RESP_files $PATH_to_outfile $PATH_to_datfile Molecule

load_RESP_files ./test/RESP_charges.dat ./test/RESP.dat 1:3

Prerequisites

python (3.6)
colour 0.1.5
numpy (1.26.4)
cclib (1.8)