Schrodinger Licensing Question

[metma99]

Hello:

I would like to use REINVENT4 and DockStream. Specifically, with ligprep and glide. Searching this repository I found the case_study_files for the REINVENT4 publication.

In the accompanying dockstream_rl_direct_uncs.json file there is the part I can only think of setting up a connection with an in house schrodinger license server

"parameters": {
            "prefix_execution": "module load /opt/schrodinger/2024-4",
            "command_line_parameters": {"-HOST": "localhost"},
            "parallelization": {
              "number_cores": 8
            },

As you can see I changed the module load line w/o success.

What is required to accomplish using ligprep and glide with DockStream?

Any suggestions are highly appreciated.
Markus

[halx]

Hi,

many thanks for your interest in REINVENT and welcome to the community!

We don't support DockStream anymore and recommend to move over to Maize. Does your module load actually work? What does module avail say?

Many thanks,
Hannes.