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SW:Schrodinger

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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 Terra have Schrödinger modules available.
To check the available number of licenses:

license_status -s Schrodinger

On Grace
To list the versions of Schrodinger installed on Grace (as of 10/12/2021):

[NetID]@grace ~]$ mla Schrodinger
Schrodinger/2020-1
Schrodinger/2021-3

To load a particular Schrödinger module:

[NetID]@grace ~]$ ml Schrodinger/2020-1

On Terra
To list the versions of Schrodinger installed on Terra:

[NetID]@terra ~]$ ml spider schrodinger
 schrodinger/2018-4
 schrodinger/2020-1

To load a particular Schrödinger module:

[NetID]@terra ~]$ ml schrodinger/2020-1

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:
on Grace:

ml Schrodinger/2021-3 

on Terra:

ml schrodinger/2020-1 

To launch Maestro:

maestro

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.

Frequently Asked Questions