Content of the video

A computational quantum chemist? Then ESP (Electrostatic Potential) or MEP (Molecular Electrostatic Potential) surface is a piece of must-have supplementary information for your molecule. You can get a beautiful and customized ESP surface using Multiwfn and VMD. Both are freely available and lightweight software.

What is Multiwfn

Multiwfn is an extremely powerful program for realizing electronic wavefunction analysis, which is a key ingredient of quantum chemistry. Multiwfn is free, open-source, high-efficient, very user-friendly, and flexible. It supports almost all of the most important wavefunction analysis methods. Multiwfn is maintained by Tian Lu at Beijing Kein Research Center for Natural Sciences. 𝐃𝐨𝐰𝐧π₯𝐨𝐚𝐝 𝐋𝐒𝐧𝐀:

What is VMD

VMD is designed for modeling, visualization, and analysis of biological systems such as proteins, nucleic acids, lipid bilayer assemblies, etc. It may be used to view more general molecules, as VMD can read standard Protein Data Bank (PDB) files and display the contained structure. VMD provides a wide variety of methods for rendering and coloring a molecule: simple points and lines, CPK spheres and cylinders, licorice bonds, backbone tubes and ribbons, cartoon drawings, and others. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. In particular, VMD can act as a graphical front end for an external MD program by displaying and animating a molecule undergoing simulation on a remote computer. 𝐃𝐨𝐰𝐧π₯𝐨𝐚𝐝 𝐋𝐒𝐧𝐀:

What will you gain?

You can try drawing ESP (MEP) surfaces for your molecule with the help of this tutorial. If you get stuck, feel free to contact me.


All the details about Multiwfn and VMD are taken from their respective official websites. You should have the Gaussian software access to use this tutorial to draw your ESP. Any illegal use of any of the software is completely the user’s responsibility.