JUSTUS2/Software/Schrodinger
| Schrodinger | ||
|---|---|---|
| module load | chem/schrodinger | |
| Availability | bwUniCluster | |
| 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.
Versions and Availability
Schrödinger, especially Maestro, is available after registering for academical use for no charge. Downloadable here: Download Center
Your request will be verified and after that you can download Maestro for academical use. That will take about 48 hours.
Prerequirements
Requesting the License Key
After installing Maestro you need a license key which you can request from the „Competence Center for Bioinformatics“. Please contact
Set environment variable for the license server
When you got the licence server information, set it as an environment variable, editing $LICENSE_SERVER$ in the following command.
export LM_LICENSE_FILE=$LICENSE_SERVER$
On a Mac system you should additionally execute following tasks
sudo vi /etc/launchd.conf
Insert:
setenv LM_LICENSE_FILE $license_server$
and save the file.
Execute following command and start Maestro from Sportlight:
launchctl setenv LM_LICENSE_FILE $LICENSE_FILE$
Prepare job release on the cluster
Edit schrodiger.hosts
under construction
Usage
Copy your public key
Maestro needs a passwordless login for submitting jobs on the cluster. Login to the cluster and copy your public key of your host system from .ssh/id_rsa.pub into .ssh/authorized_keys file on the cluster.
Using Maestro with the offered example
First start Maestro and choose the following menu items: File:Usage01.jpg
Then load the molecularDynamicsExample.cms from your filesystem: File:Usage02.jpg
Choose your desired host and click ""Run"". File:Usage03.jpg
Monitoring you job
Maestro offers an job monitoring interface, which you can start in the left corner of the molecule window. File:Monitor01.jpg Furthermore you are able to manipulate you job on the cluster.
Examples
Download: molecularDynamicsExample.cms