Schrödinger Local Installation Guide

Prerequisites:

• Server license is already installed and configured for the group.
• User needs a personal account on the Schrödinger website for downloads and support.

Download Schrodinger Suite

1. Create an Account on Schrödinger's Website

• Visit the Schrödinger website (https://www.schrodinger.com) and create an account.
• This account will allow you to download the latest version of Schrödinger Suite.
• Additionally, having your own account is beneficial for submitting support tickets in case you encounter issues.

2. Download Schrödinger Suite

• Once logged in, navigate to the Life Science section and download the latest version of Schrödinger.
• Save the downloaded file in the Downloads folder:
  /home/username/Downloads/

Step-by-Step Guide for Installation

1. Extract the Schrödinger Installation Package

• After downloading, extract the Schrödinger installation package in the Downloads directory using the following command:

cd /home/username/Downloads
tar -xvf schrodinger_package_name.tar

2. Create Installation and Scratch Directories

• Before installing, create two directories: one for installing Schrödinger and one for the scratch space (used for running jobs):

mkdir -p /home/username/soft/INSTALL_DIRECTORY
mkdir -p /home/username/scratch

3. Install Schrödinger

• Change to the extracted Schrödinger folder and start the installation:

cd /home/username/Downloads/schrodinger_package_name
./INSTALL

- When prompted, specify the installation directory you created earlier:

• Installation directory: /home/username/soft/INSTALL_DIRECTORY
• Scratch directory: /home/username/scratch

Set Up the Environment and Verify the Installation

1. Add Schrödinger to your system’s environment variables. You can do this by editing your .bashrc file. Add the following lines at the end:

## SCHRODINGER INSTALLATION ##
export SCHRODINGER=“/home/username/soft/INSTALL_DIRECTORY”
export SCHRODINGER_SCRATCH=“/home/username/scratch”
export PATH=“$SCHRODINGER:$PATH”

• After saving the changes, reload the .bashrc file:

source /home/username/.bashrc

2. To check that Schrödinger has been successfully installed and the environment is set up correctly, run:

$SCHRODINGER/machid

• To check that Schrodinger recognises the GPU, run:

$SCHRODINGER/utilities/query_gpgpu -a

License Installation and Status Check

1. Install the License

• Once Schrödinger is installed and the environment variables are set up, you need to install the license using the following command:

$SCHRODINGER/licadmin install -c SERVER_NAME:53001

• Replace SERVER_NAME with the actual server name where the license server is running.
• 53001 is the default port used by Schrödinger's license server.

2. Verify the License Status

• To check the status of the license after installation, run the following command:

$SCHRODINGER/internal/bin/lictool status --licsrv-hostport SERVER_NAME:53001