VMD (Visual Molecular Dynamics)#
VMD (Visual Molecular Dynamics) is a molecular visualization program with 3-D graphics and built-in scripting for displaying, animating, and analyzing large biomolecular systems. It is also an effective front end visualisation and interaction package for simulations running on NAMD.
UIUC Open Source Licence:
Users are required to agree to the terms and conditions of the licence before access can be granted. For further information contact us.
The authors require that any published work or images created using VMD include the following reference:
Humphrey, W., Dalke, A. and Schulten, K., “VMD – Visual Molecular Dynamics” J. Molec. Graphics 1996, 14.1, 33-38.
VMD can be run as either an interactive or batch application.
To run in interactive mode, first request an interactive session on one of the backend compute nodes via the scheduler. If compute facilities are available at the time of your request then a new terminal window will be launched.
qsh -cwd -V -l h_rt=01:00:00
will request an interactive shell with 1 hour of run-time (the
parameter). Once in the interactive shell, enter these two commands to
start a graphical session:
module add vmd vmd
After exiting VMD, enter the
exit command in the interactive window to close the session.
As VMD has both a GUI and a text interface, scripts can be written to automate functions such as loading molecules, creating representations, making animations and analysing data. These commands can be entered in a batch script and then submitted through the batch queue in the normal way.