Schrödinger Product Suites

A description of the Schrödinger product suites that are available for norwegian academic users

General Information:

NOTUR is, together with the user community, funding a national license of Schrödinger´s Small Molecule Drug Discovery Suite and PyMol.

Online info from vendor:

About the suites:

For documentation, you need to create an account (free) and log in. Documentation is also available in the software home folder:

$ module load Schrodinger/{version}
$ cd $SCRODINGER/docs

Remeber to point a pdf-reader or html reader to the documentation if you plan to read it on Stallo.

Support people in NOTUR do not provide trouble shooting guides anymore. For Schrödinger suites, the vendor company is giving good support on a system level. Problems related to running schrodinger on a NOTUR facility should be adressed to us.

Citation

When publishing results obtained with the referred software, please do check the developers web page in order to find the correct citation(s).

License information:

The licenses of Schrödinger Product Suites are commercial.

NOTUR is, together with the user community, funding a national license of Schrödinger´s Small Molecule Drug Discovery Suite and PyMol. The licenses are administered by a license server based on flexlm. The adress for this license setup is available upon request to support-uit(at)notur.no.

The outtake of license tokens is monitored on regular basis, and we try to catch those who seems to use the suite for regular scientific production and ask them to contribute financially to the overall deal. So far, this policy have worked fairly well.

Please note that this is an academic type license; meaning that research institutes not being part of Norwegian Universities must provide their own license to be able to use and publish results obtained with this code on NOTUR installlations.

Usage

The most commot usage of schrodinger on Stallo is through the Maestro gui. Log in with x11-tunneling enabled, or through the web-interface http://stallo-gui.uit.no/. Load the module of choice:

One important note: All new installs will be made through the new software scheme on Stallo. Please confer the documentation for New Scheme Modules.

Use

$ module avail Schrodinger

to see which versions of Schrodinger are available.

Use

$ module load Schrodinger/<version> # i.e 2015.4

to get access to Schrodinger. The batch resource allocation system is integrated with the gui through a schrodinger.hosts file which is centrally administered.

Please do not hold a local copy!

For examples on how to submit Schrodinger jobs on Stallo, look here Running Schrodinger jobs on Stallo.

Finding available licenses

This should in principle be obsolete for users, since we are promised unlimited licenses in the national system. But still, for the curious soles:

If you want to know about avaible licenses; do the following

(after loading the schrodinger module)

$ licadmin STAT

This command will give you information about license status for the national Schrodinger suite licenses.