Multiwfn forum

zivkovic

Member

Registered: 2024-12-23

Posts: 1

Calculating ESP difference from two different geometries

Hello,

I have two different molden files with two different conformers of the same compound. Is it possible that I align them together based on RMSD and then calculate the difference on some quanitity (ESP for instance) on the grid? The problem with the idea I had is that the way conformers are aligned is by translating both of them so their geometric center is at the origin and then translating one of them to minimize RSMD. However, I am not sure how can I translate two structures and rotate one of them in multiwfn before calculating custom property on a grid.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Calculating ESP difference from two different geometries

You can use VMD to align them, and then save to new file, see http://www.shanxitv.org/290 (please use Google translator)
However, to compute meaningful difference ESP, all atomic coordinates in the two geometries should be exactly the same...