Multiwfn forum

oharman

Member

Registered: 2025-08-11

Posts: 1

Comparing Cube Files from Different Sized Grids

Hello,

I was going to use Multiwfn to analyze electron densities from the .dat file from a GAMESS MP2 single point calculation. Is it possible/appropriate to compare electron densities using different-sized grids, or is there any way to make them comparable?

My main goal here is to obtain electron densities around the active site of a protein with different point mutations.

Feel free to let me know if you need further clarification.

Thank you.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,045

Website

Re: Comparing Cube Files from Different Sized Grids

Multiwfn doesn't directly support .dat file. For GAMESS-US users, one can obtain .wfn file from .dat file and then use it as Multiwfn input file, please check beginning part of Chapter 4 of Multiwfn manual on how to do.

After that, you can use Multiwfn to perform a wide variety of analyses, including calculating grid data of electron density around the interested region using main function 5, please check Section 4.5 of manual for examples. The region to be calculated can be flexibly defined, see Section 3.6 of manual about the different modes for setting up grids.