These pages contains some very simple examples of a few of the MDMovie formats.
They were written by Daniel Mitchell in VisLab, 1998.
- MultiFile Format
- Contains a header file which describes the data, and 24 data files (consecutive time steps).
Note: this format is not covered in the mdmovie man page or the user's
guide hard copy in the lab. However, it is like the Dynamics Format described
next, just the time steps are stored in seperate files. This format is good
large simulations which write to multiple data files.
- Dynamics Format
- Contains a simple example of the "Dynamics Format".
See the mdmovie man page or user's guide for specific definitions.
- Surfaces
- MDMovie lets you add a 3-D field to a MOLPLOT. For instance, you might be visuallising the structure
of a material and need to include various levels of the electron density field through the structure.
Or if you are plotting a group of atoms moving around in some potential, it might be informative
to add this potential into the visualisation.
There are two ways to view a 3-D field in MDMovie; as a set of isosurfaces, which is default, or as
contours lines on orthogonal slices. The "E" button is used to switch between the two.
Notes:
- If you need to distinguish 1 atom from a group of identical atoms,
you can give it a different atom type (eg. call the 5th Carbon atom C5 rather
than C and add another atom type to the "Number of Atom Types" section). This way
you can control all of its attributes, such as colour, seperately from all of the other
Carbon atoms.
- You can save the settings of your session by pressing "w". This
writes a file called filename.check ( where filename is the
name of your data file ) which stores your settings, and is loaded in the
next time you load filename into MDMovie.
Pressing "w" also creates a file called filename.wrl which is a
VRML 1.0 file which contains your model. For example, the 9 atom system
used in the Surface section above writes this VRML world.
(Notice that surfaces and labels are not shown, only the atoms and bonds).
For further information contact Daniel Mitchell,
mitch@vislab.usyd.edu.au
