WebMO - Computational chemistry on the WWW
Recent news

WebMO 6.1 is now available for free download!

WebMO 6.1 Pro has a variety of additional features and is available for purchase.

WebMO supports Windows, Mac, and Unix web browsers.

August 24, 2019

Electrostatic potentials? Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » View Results » Electrostatic potentials? « Previous Next »

Author Message
Bob Gotwals
Posted on Tuesday, May 02, 2006 - 11:12 am:   

Is there a way to get a numerical sense of the elpot for a given molecule? The visualizations are great, but I'd like to get an approximate number for the elpot around a carboxylic acid.
schmidt
Posted on Tuesday, May 02, 2006 - 12:57 pm:   

The exact values are a little tricky to interpret, as what you are visualizing is the electrostatic potential projected onto an isosurface of electron density. The exact value of the electostatic potential depends strongly upon the value of the electron density isosurface on which you are looking.

Nonetheless, you can get an idea of the numerical values by looking in the Preferences dialog. There you can define the minimumum and maximum values of the surface coloring values (if you uncheck the 'auto-scale' checkbox). This defines the numerical values of 'red' and 'blue' for the electrostatic potential. I believe that (at least for ab initio packages, in other words, not MOPAC) these values are in atomic unit.

Add Your Message Here
Post:
Username: Posting Information:
This is a public posting area. Enter your username and password if you have an account. Otherwise, enter your full name as your username and leave the password blank. Your e-mail address is optional.
Password:
E-mail:
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message
Action:

Topics | Last Day | Last Week | Tree View | Search | Help/Instructions | Program Credits Administration