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#1 2018-08-16 03:22:30

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 109
Website

Generate electrostatic potential grid cube based on atomic charges

Today a CCL user asked a question:

Apologies if this is a naive question but I haven't had much success after finding solution
over internet. I want to generate electrostatic potential grid cube file using point charge
model for small molecules. Any suggestion for is highly appreciated. Thank you in advance.

Considering my reply may be useful for some Multiwfn users, I copy my reply here:

You can use Multiwfn (http://sobereva.com/multiwfn) to easily generate electrostatic potential cube file based on atomic charge.

Below is an example of generating such cube file for water:

Write a plain text file named "water.chg" with below content
O       -1.68940800    0.00002500    0.00194100  -0.728713
H       -1.08142400   -0.01012400   -0.78063300   0.364427
H       -1.06246900    0.00994900    0.76945700   0.364286
The 2,3,4 columns correspond to XYZ coordinates in Angstrom, and the last column corresponds to atomic charges.

Then boot up Multiwfn and input
water.chg
5  // Generate grid data
8  // ESP based on atomic charges
2  // Medium quality grid
Then you can use option -1 to visualize isosurface of the grid data, or use option 2 to export the grid data to .cub file.

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