Schrödinger
Schrödinger is a restricted software.
Usage of this software is restricted only to subscribers of the HPRC-Laboratory for Molecular Simulation(LMS). If you believe you are eligible to use Schrödinger on our clusters, please email the HPRC Help Desk with the request and justification. Access to free-to-academics version of Desmond/maetstro does not require LMS subscription. Please follow the insturctions on the Desmond wiki page and email the HPRC Help Desk with the request.
Description
Schrödinger is a software platform used for pharmaceutical, biotechnology, and materials science research. Homepage: Schrodinger.com Maestro is the graphical user interface of Schrödinger and the portal to all of Schrödinger's computational applications. Maestro Desmond is the high-performance molecular dynamics (MD) code. Desmond Glide is used for ligand-receptor docking. Glide Jaguar is the quantum mechanical (QM) code for ab inito electronic structure calculations. Jaguar A full list of applications on Schrödinger Platform can be found at All Products
Loading the Schrödinger modules
Both Grace and FASTER have Schrödinger modules available. To check the available number of licenses:
license_status -s Schrodinger
To find what Schrodinger versions are available, use module spider:
module spider Schrodinger
To learn how to load a specific module version, use module spider:
module spider Schrodinger/2023-1
To load Schrodinger:
module load Schrodinger/2023-1
Software coming soon!
Running Schrödinger in the Portal
It is suggested to run Maestro using VNC implemented under Interactive Apps in the Portal
You can request a CPU node (eg. 2 hours, 2 cores, 8GB memory, any node type) Load the correct module. For example:
To launch Maestro:
maestro
To launch Maestro Material Science Interface:
maestro -profile MaterialsScience
A set of modules are preloaded to the portal to support the smooth running of graphical interface. ml purge should be used with caution. If the window decorations does not show up properly, please right click in the blank area and choose Fluxbox menu > Restart.