JUSTUS2/Software/Schrodinger

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The main documentation is available via module help chem/schrodinger on the cluster. Most software modules for applications provide working example batch scripts.


Schrödinger
module load chem/schrodinger
Availability BwForCluster_Chemistry
License commercial
Citing 5. See Schrodinger manual
Links Homepage | Documentation
Graphical Interface Yes, Maestro, Desmond

1 Description

Schrödinger is a collection of software chemical or biochemical use. It offers various tools, like Maestro, that acts like an interface to all other schrödinger software and it is supposed to be used for material science, to investigate the structure, the reactivity and properties of chemical systems. Maestro is part of the Materials science suite.

2 Availability

Schrödinger is available on the HPC cluster Justus2 to users of the system for no charge.

3 Remote Visualization

You can connect to the visualization hosts

justus2-vis01.rz.uni-ulm.de
justus2-vis02.rz.uni-ulm.de

of the system to access the graphical interface "maestro" using a vnc viewer.

Please follow the documentation on our page on VNC

3.1 Running

If you are on one of the vis servers inside VNC:

vglrun maestro -NOSGL

on normal login hosts inside VNC without hardware accelerations

maestro -SGL

To start maestro in the mode for the other suites:

  • vglrun maestro -profile BioLuminate &
  • vglrun maestro -profile Elements &
  • vglrun maestro -profile MaterialsScience &

3.2 Submitting Jobs

You can submit jobs from within the Schrödinger GUI Maestro. Make sure to only run calculations on localhost directly for short minimalizations and submit to the compute nodes for any longer runs.