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About

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

image

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)

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