Desmond installations at NSC


Level of support

Tier 3 NSC will not be able to help you much with this program, either because we lack the in-house experience, or because it is a test installation. In general, these types of installations are untested, and will not be updated unless you send a request to NSC.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

The Desmond installations are generally maintained by Torben Rasmussen.

Please contact NSC Support if you have any questions or problems.

Official homepage: www.deshawresearch.com/resources_desmond.html

Desmond is a molecular dynamics code for biomolecular simulations.

How to run

You can submit jobs from the Maestro GUI, so the easiest way to get started is to start Maestro and then set up and submit your jobs from there.

Desmond can also be run from the command line. Please contact NSC Support if you need help setting up a script for running Desmond jobs.

Starting the Maestro GUI

When running the Maestro GUI, NSC recommends using ThinLinc to access Triolith.

For more information on how to use ThinLinc, please see: www.nsc.liu.se/systems/triolith/#accessing_triolith_thinlinc

Starting the GUI:

Start a terminal and execute the following on the command line:

$ module load desmond/3.4.0.1-bdist-maestro-2013-1
$ maestro