VMD-L Mailing List
From: Diego Gomes (diego.enry_at_gmail.com)
Date: Wed Aug 07 2024 - 10:16:25 CDT
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Thank you for (privately) sharing the sample file.
Now that I see your data, there is no direct way for VMD to display what
you want.
A workaround could be:
1) Fitting the ESP charges to the atoms and saving as to a format with
coordinates and charges. (PQR/MOL2...)
2) The VolMap tool with "coulomb/coulombmsm" (
Extensions->Analysis->VolMap Tool )
https://www.ks.uiuc.edu/Research/vmd/plugins/volmapgui/
https://www.ks.uiuc.edu/Research/vmd/current/ug/node156.html
A MatLab solution would be saving Electron Density as a Function of
Position from CHGCAR to a density file in *.dx *format.
https://urldefense.com/v3/__https://vrruwv.vasp.at/forum/viewtopic.php?t=11845__;!!DZ3fjg!90fcAVnYpImIM23MvhezOIdKXe42tCWwr4abozbUWuqMjHrDgUK8ACBUlIYFmNW-6vSQg6yHXBDlPCUEmFOk$
>From this tutorial, I believe VASPKIT can do the job for you, writing the
density file *CHGDIFF.vasp.*
https://urldefense.com/v3/__https://vaspkit.com/tutorials.html*density-related__;Iw!!DZ3fjg!90fcAVnYpImIM23MvhezOIdKXe42tCWwr4abozbUWuqMjHrDgUK8ACBUlIYFmNW-6vSQg6yHXBDlPL8tt7_p$
Have fun!
Friendly regards,
Diego.
On Wed, Jul 31, 2024 at 10:59 PM SKM <srikasi.qut_at_gmail.com> wrote:
> Hi
>
> I have a CHGCAR file of a 'double-layered' graphene, which, i presume'
> obviously contains the charge density values at each volume grid point,
> declared during the VASP computation, within the crystal lattice. I want to
> visualize this data as a 2D image that shows the integrated charge
> densities along the z-direction of the crystal lattice. This means creating
> a 2D planar figure that effectively displays the charge densities projected
> onto the xy-plane.
> Now can VMD have this feature to display such image?
>
> Regards
>
> Sri
>
-- Diego Enry B. Gomes, PhD Department of Physics at Auburn University & NIH Center for Macromolecular Modeling and Visualization Leach Science Center - Ste. 3182 - Auburn, AL dgomes_at_auburn.edu
- Next message: Ryan Woltz: "pbc box unwrapping/wrapping error infinite bond angles/box sides"
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- In reply to: SKM: "CHGCAR file read in VMD"
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