Schrödinger Software

The most easy way of using schrodinger software (e.g. jaguar, macromodel …) is the graphical frontend maestro. See the documentation for installation instructions.

If you want to start the application directly on the numericserver you have to add the module schrodinger and the select a given queue as host. With jaguar this would be

module add schrodinger
$SCHRODINGER/jaguar run -HOST <QueueName>  jobinput.in

The available queues are defined in the schrodinger.hosts file under /afs/math/software/schrodinger/2010/.

Update October 2011: Schrodinger Suite 2011.1 has been installed. The module name for this release is

module add schrodinger2011.1

General usage an host file is the same as in the 2010 release.