This is a package provided by SCHRODINGER

This license can only be used by CHPC registered users, which are associated with South African higher education institutions

To gain access to Schrodinger you need to contact us via HelpDesk page https://users.chpc.ac.za/helpdesk or via email to helpdesk@chpc.ac.za If we have we have approved you for usage of the software, this page will be helpful to you: approved schrodinger users

We can then ensure that you get added to the appropriate group and will then provide you with the installation files and instructions needed to setup the software on your laptop or desktop.

You will need to edit your “hosts.” file (with no extension). The edit is done by copying this hosts file to one of your own dirs such as Documents, edit there, and then copy file back (in the etc\ dir you can't easily edit directly). Do the copy as Administrator (and using Admin elsewhere may help too).

Please make sure you add the following line in the C:\Windows\System32\drivers\etc\hosts file

10.128.15.123 mslogin.chpc.ac.za mslogin

Remove any other line such as.

196.24.44.123 mslogin.chpc.ac.za mslogin

Information on Schrodinger modules are available via this link https://www.schrodinger.com/platform/products/ Currently the following Schrodinger Modules should be available:

• AutoQSAR
• AutoTS
• Bioluminate
• Canvas
• ConfGen
• Core Hopping
• Desmond
• Epik
• Field-based QSAR
• Glide,
• Impact
• Jaguar
• Jaguar pKa
• Knime
• LigPrep
• MacroModel
• Maestro
• MS Maestro
• OPLS
• P450 SOM
• Phase
• Piper
• Prediction
• Prime
• PrimeX
• QikProp
• QSite
• Shape Screening
• SiteMap
• XP Visualizer

When using the command line directly on Lengau cluster, in order to see all available Easy Scripts, first include/load this module - even better if your add this line to your .bashrc:

module load chpc/easy_scripts

Then Easy Scripts such as these should be visible to you and usable via the command line:

qschrodinger_2019-4 qschrodinger_2020-3 qschrodinger_2021-1 qschrodinger_2021-4 qschrodinger_2022-4 qschrodinger_2020-1 qschrodinger_2020-4 qschrodinger_2021-2 qschrodinger_2022-1 qschrodinger_2023-2