VMD-L Mailing List

From: Diego Gomes (diego.enry_at_gmail.com)
Date: Wed Jul 31 2024 - 10:10:20 CDT

Hi Ronald,
thank you for bringing this up.

Can you send me a sample file and if you know details about the VASP file,
a brief explanation of the expected result?

Friendly,
Diego. 

-- 
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, 36849 - (334) 844-4264
dgomes_at_auburn.edu
On Mon, Jul 29, 2024 at 2:58 PM Ronald Cohen <rcohen_at_carnegiescience.edu>
wrote:
> I have followed up this in the course of the plugins, and not only does
> vmd not read the cell parameters correctly with a variable cell, but it
> even reads the atomic positions wrong!
> It converts them to cartesian coordinates (angstroms) using the cell of
> the first frame.
>
> Ronald Cohen
>
>
>
-- 
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