An all-purpose molecular modeling environment
Managed Linux workstations and managed Windows workstations in groups which have contributed to the cost of the license. A list of the groups in the Department who contributed to the most recent licence purchase can be found here. Some other groups in the University also have access to the licence.
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.
Proprietary licence managed software
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. This process is led by Professor Jonathan Goodman.
Software
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. However we need to provide a schrodinger.hosts file in the install directory to ensure that temporary files are written to a sensible location, and on the clusters that jobs can be submitted via the batch system. Copy and update one from a previous install.
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.
