Multiwfn forum

icamps

Member

Registered: 2018-05-17

Posts: 33

Forcing cubes with same grid

Hi.

I want to do some math operations with three cubes files.

Starting with the MOLDEN input files for system A, B and AB, I loaded them in Multiwfn and create the cubes for the electron density.

Then, I tried to do some math with the cube files, like AB-A, but the programs (Multiwfn and cubeman) complain about the grids being different.

In all cases, I selected the high definition grid when creating the cubes files, but even when a constant value displayed, the resulting cube files have different grid, resulting on the operation errors.

So, my question is: Is it possible to fix/force the creating of cube files with exactly the same grid?

Regards,

Camps

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Forcing cubes with same grid

Dear Camps,

When Multiwfn asks you to select a way to set up grid, you can choose option "8 Use grid setting of another cube file" and input path of an existing cube file, then the newly calculated grid data will share exactly the same grid setting with the existing cube file.

Best,

Tian

icamps

Member

Registered: 2018-05-17

Posts: 33

Re: Forcing cubes with same grid

Thanks by your answer.

Following your advice, I could generate the cubes, all with the same grid, kudos.

I think I am missing something here ;(
My A system has 144 atoms (representing the complex B+C). The B system has 140 and the C system has 4. The cube files are from the electron density, all created with the same grid (following your tip).

I want to plot the cube for A-B. I calculate the difference within Multiwfn, and the generated cube is similar to the A system.

If I try to use cubeman to calculate the subtraction A-B, but I got an error message about the wrong number of atoms.

Thanks in advance.

Camps