VMD-L Mailing List

From: Rob (spamrefuse_at_yahoo.com)
Date: Mon May 25 2009 - 02:04:57 CDT

Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu) wrote:

> ok. i don't use VASP and never used those plugins, so i cannot
> comment on them. they look a lot like they are modeled after
> the cubeplugin. does that mean, you are mostly interested into
> making gridded data readable? have you checked, whether this
> is stored in reciprocal or in real space?

The VASP plugins work; some time ago I helped the original author
with this and I have used the plugins intensively thereafter.

I want to read formatted data: the positions of all atoms in the
unit cell; this also includes relaxation data (consecutive atom positions
as the DFT code relaxes their positions), which results in a 'relaxation movie'.
I also like to load unformatted data as the charge densities.

All this I have worked out for the VASP plugin; so I hope I can apply
the same reasoning to the ABINIT plugin.

> you don't have to compile VMD to compile the plugins. still
> with over two years since the last release you don't want to
> start working off an antiquated version of the code.

I understand;
meanwhile I have installed the beta3 release and I got the plugins
from CVS. I hope that combination is alright!?!

Rob.