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#1 Re: Multiwfn and wavefunction analysis » Problem in plotting ESP » 2022-08-23 18:06:44
Thank you for your suggestions.
Our complex has one pt that is connected to 3 N atoms and 1 Cl. There is a variety of atoms are connected with varying electronegativity, and the overall charge of our complex is zero (neutral).
The problem might be the ESP.cube file as you suggested. Since the complex file was huge, I ran it in multiwfn manually. Following the numbers that are written in the ESPiso text. first, density. cube file was generated and then totesp. cube file was generated. Is this totesp.cube different from ESP.cube? and is there any way if we can fix it?
Thank you so much for your time.
#2 Multiwfn and wavefunction analysis » Problem in plotting ESP » 2022-08-22 22:16:36
- mboraghi
- Replies: 3
Hello,
We were trying to plot ESP map of a metal complex. Since our complex is huge, once we tried to run it with the batch file it disappeared after a second. So, we ran it manually. and we transfer the density1.cub and ESP1.cub files manually to the VMD folder.
We ran the VMD by the iso command the map was plotted, but it was only red color instead of grid. Could you please suggest any solution to us?
Thank you
#3 Multiwfn and wavefunction analysis » problem in plotting the ESP map using density.cub file » 2022-08-05 21:45:06
- mboraghi
- Replies: 1
Hello,
I am trying to plot the ESP map using the guideline from 4.A.13 of the multiwfn manual. However, I got the one-color map instead of the grid and the following massages in the VMD appeared:
"Info) Added volume data, name=ESP1.cub : Gaussian Cube: Generated by Multiwfn
Info) Using plugin cube for coordinates from file ESP1.cub
Info) Finished with coordinate file density1.cub.
Info) No volume data loaded at index 1
Info) Finished with coordinate file ESP1.cub.
ERROR) Skipping MIP map generation for NULL 3-D texture map
ERROR) OpenGLRenderer failed to download 3-D texture map!"
I have uploaded a picture of my ESP map. Could anyone fix my problem? Thank you.
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