| zurück Dieses Programm auf allen Clustern suchen | Kategorie/Name/Version | chem/schrodinger/2014u1 | Cluster | bwUniCluster (für ALLE verfügbar!) | Nachricht/Übersicht | | Konflikte Preregs =Abhängigkeiten | | Lizenz | Free for scientific research. Cluster license by Uni-Konstanz. | URL | | What-is | chem/schrodinger/2014u1: Sets up the environment for Schrodinger Suite_2014u1: | Hilfe-Text | 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. | Support | bwHPC Support-Portal
| Installationsdatum | 05.10.2017 | Löschdatum | | Best-Practice-Wiki | |
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