Schrödinger

Schrödinger is a scientific leader in computational chemistry, providing software solutions and services for life sciences and materials research.

The Schrödinger suite is available on SAGA and FRAM:

Follow these steps to use the Schrodinger software package on SAGA:

1. Preparing the schrodinger.hosts file

2. Using the Schrodinger suite

3. Schrodinger job control facility

4. Tuning Schrodinger jobs

NOTE: Before running any jobs, you need to make a copy of the schrodinger.hosts file as described here.

NOTE 2: Schrodinger uses its own wrapper on top of the SLURM queuing system. Please take the time to ensure that you understand how this works: Schrodinger job control facility.

License and access

The Schrödinger suite is currently available on SAGA and the license is paid by the users.

Citation

For the recommended citation(s), please consult https://www.schrodinger.com/citations.

Go to:

• Schrodinger main page

• Using the Schrodinger suite

• Setting up the Hosts file

• Hosts file keywords

• Job control facility

• Tuning