From: Axel Kohlmeyer (
Date: Thu Dec 18 2003 - 13:25:56 CST

dear readers of the CPMD and VMD mailing lists,

i am pleased to officially announce my tutorial webpages
for visualizing molecular simulation / electron structure
data using the VMD program (

the tutorial is available at:

although the main focus and the initial inspiration
of these pages root in the need to visualize data
from ab initio molecular dynamics simulations with
the CPMD program (, many examples
and scripts should be easily transferable to other
programs or at least be usable as template for your
own scripts or visualization. Most of the examples and
many of the required inputs, scripts and data files
are available for download.

many of the examples shown in the tutorial have become possible
because the recently released version 1.8.2 VMD incorporates
largely improved support for xyz files with
velocities/gradients, xyz movies, native CPMD trajectory
files, gaussian cube files and visualization of
volumetric data. With these additions and the
flexible scriptability, VMD has become a very powerful tool
for visualizing (ab initio) molecular dynamics and
electron structure data.

many thanks to the VMD people for making
such a nice visualization tool available.

a special thanks to john stone, holger langer,
eduard schreiner, amalendu chandra, volker kleinschmidt,
and domink marx for providing inspiration, support,
encouragement and data for the examples.

corrections, improvements, suggestions, praise,
flames (if deserved), donations (in the form of
graphics hardware and/or computer resources)
are highly welcome. although the amount of time i
can dedicate to this kind of work is rather limited,
i hope be able further improve and expand the tutorial
in the future.

i hope you will have as much fun looking at and
learning from those pages as i had creating them.

with kind regards,
     axel kohlmeyer.

p.s.: if you want to bookmark or reference the tutorial
please use the URL:
as the underlying link may change in the future. thanks.

Axel Kohlmeyer       e-mail:
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum
If you make something idiot-proof, the universe creates a better idiot.