This module provides the molecular modeling suite Schrodinger version 2014u1
via command 'maestro' (see also http://www.schrodinger.com/).
The molecular dynamics software desmond is also inclueded in this software 
module.

Extensive documentation and examples can be found on the Schroedinger 
hompage. 

http://www.schrodinger.com/supportdocs/18/

  PBS example script can be found in the
  bwgrid-examples folder.
  
Please use interactive nodes if you plan to use the maestro GUI. Check
either your local documentation if special nodes are available for this
purpose or if other mechanism exist (e.g. NX,...). You can also start 
an interactive job with the following command:

msub -I -lnodes=1:ppn=1 -lwalltime=24:00:00

Please note that you can download maestro from the Schroedinger 
with the licence server:

40047@flexlm2.zdv.uni-tuebingen.de  

How to configure you local maestro installation for sending jobs to
your bwUniCluster is described 



In case of problems, please contact 'hpcmaster@uni-tuebingen.de'.

This module must be available on all bwUniCluster sites.