skip to content
 

An all-purpose molecular modeling environment

Availability: 

Managed Linux workstations and managed Windows workstations in the CMI and Hunter groups. Some other groups in the University also have access to the licence. A list of the groups who contributed to the most recent licence purchase can be found here.

Instructions for users: 

On managed Linux machines in the groups with access to the licence do

​module add schrodinger 
maestro 

Maestro is a frontend for all the Schrodinger software, but there are lots of individual apps. You can see a complete list by loading the module and then typing

 ls $SCHRODINGER 

On managed Windows machines the application is installed via WPKG. Please email the Computer Officers if it needs to be added to your machine.

Licence Details: 

Proprietary licence managed software

Admin notes: 

Licence

The Chemistry COs provide the licence server infrastruture but the licence purchase and renewal is organised by the academic staff contributing to the cost. In 2018 this process was led by Professor Jonathan Goodman.

Software

2011 doesn't work with Trusty.

This is simple to install, just download it, unpack, and run the installer, pointing it at the appropriate location. When installing a new version you might also want to install the Schrodinger extensions into a standalone KNIME installation.

2015-3 doesn't quite work with Ubuntu 14.04 - gives an error about the SIP API version:

RuntimeError: the sip module implements API v11.0 but the schrodinger.application.canvas.packages.canvasapp module requires API v11.2

as the version of python-sip on Ubuntu 14.04 isn't quite new enough. Building a newer sip module makes this go away:

wget http://sourceforge.net/projects/pyqt/files/sip/sip-4.16.9/sip-4.16.9.tar.gz
tar xf sip-4.16.9.tar.gz
cd sip-4.16.9
python configure.py -b /usr/local/shared/ubuntu-14.04/x86_64/sip-4.16.9/bin \
 -d /usr/local/shared/ubuntu-14.04/x86_64/sip-4.16.9/lib/python2.7/site-packages \
 -e /usr/local/shared/ubuntu-14.04/x86_64/sip-4.16.9/include/python2.7 \
 -v /usr/local/shared/ubuntu-14.04/x86_64/sip-4.16.9/share/sip
make
sudo make install

and add /usr/local/shared/ubuntu-14.04/x86_64/sip-4.16.9/lib/python2.7/site-packages to PYTHONPATH

Nothing older than 2017-3 works with Bionic - you get an error from the runtime linker about needing to relink part of Schrodiger to account for clock_gettime becoming an IFUNC, which I take it to mean the libc is too new. IFUNC is an 'indirect function' which gets resolved in some intelligent way at runtime, rather than relying on picking the first symbol of that name the runtime linker came up with. I think.

Can't find what you're looking for?

Then you might find our A-Z site index useful. Or, you can search the site using the box at the top of the page, or by clicking here.