JUSTUS2/Software/Schrodinger: Difference between revisions
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{{Softwarepage|chem/schrodinger}} |
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| Availability |
| Availability |
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'''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. |
'''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. |
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= Versions and Availability = |
= Versions and Availability = |
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A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the |
A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the |
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The module is called ''''schrodinger'''' and '''not''' 'schoedinger' or 'schrödinger'! |
The module is called ''''schrodinger'''' and '''not''' 'schoedinger' or 'schrödinger'! |
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<br> |
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= Availability = |
= Availability = |
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Schrödinger is available on the HPC cluster Justus2 to users of the system for no charge. |
Schrödinger is available on the HPC cluster Justus2 to users of the system for no charge. |
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= Remote Visualization = |
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You can connect to the visualization hosts |
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<pre> |
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justus2-vis01.rz.uni-ulm.de |
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justus2-vis02.rz.uni-ulm.de |
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</pre> |
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Please follow the documentation on our page on [[VNC]] |
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== Running == |
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If you are on one of the vis servers inside VNC: |
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<code>vglrun maestro -NOSGL</code> |
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on normal login hosts inside VNC without hardware accelerations |
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<code>maestro -SGL</code> |
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To start maestro in the mode for the other suites: |
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* <code>vglrun maestro -profile BioLuminate &</code> |
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* <code>vglrun maestro -profile Elements & </code> |
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* <code>vglrun maestro -profile MaterialsScience &</code> |
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== Submitting Jobs == |
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[[Category:Chemistry software]] |
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You can submit jobs from within the Schrödinger GUI Maestro. |
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[[Category:bwForCluster_Chemistry]] |
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Make sure to only run calculations on localhost directly for short minimalizations and submit to the compute nodes for any longer runs. |
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Latest revision as of 11:44, 6 December 2022
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The main documentation is available via |
| Schrödinger | |
|---|---|
| module load | chem/schrodinger |
| Availability | BwForCluster_Chemistry |
| License | commercial |
| Citing | 5. See Schrodinger manual |
| Links | Homepage | Documentation |
| Graphical Interface | Yes, Maestro, Desmond |
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.
Availability
Schrödinger is available on the HPC cluster Justus2 to users of the system for no charge.
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
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 &
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.