ROSETTA Guide

ROSETTA is a software suite which includes algorithms for computational modeling and analysis of protein structures.

The ROSETTA commons website has a wide array of tutorial materials that are available online and within the source directory, so this guide will focus instead on how to install ROSETTA in your home directory.

Get an academic license and download ROSETTA source code

The first step is to order a free academic license for ROSETTA. That can be done at this link. Once you request a license and make an account, you will be able to download the source code for Rosetta. Find the newest weekly release---it will be a big file (> 5 gigabytes)---and download it to your computer. Once it’s fully downloaded, open a terminal use scp to copy it from the Downloads directory on your computer to your /home/ directory on the Storrs HPC. The command will look something like this but you’ll have to update it with your files and the path to where the directory is located. (Replace “netid” with your netID)

Install Spack and SCons

Once the ROSETTA source code is fully uploaded to the cluster, the second step will be to login to the Storrs HPC and then load some modules.

Next, we will install Spack. We have a guide on how to install Spack which can be found here. Complete the full Spack installation and then come back to this page.

Once Spack is installed, we can use it to install SCons.

Now we can load SCons.

Install ROSETTA

With SCons loaded, we can unpack and install ROSETTA.

Use the following command to unpack the rosetta*tar.bz2 file.

We need to cd into the source directory for ROSETTA. It will be in a path that looks like this but might be slightly different for your release. This is the command we used.

Now, we will install ROSETTA with SCons. There are many different ways to install ROSETTA. For instance, you could install it with MPI support. There are many options, but this is how you can do a basic install.

Installing ROSETTA may take 30-60 minutes. Let it work in the background, but stay logged in so it doesn’t time out.

Install and run unit tests for ROSETTA

Unit tests can be used to verify that ROSETTA has installed properly in your /home directory. First, we need to install the unit tests. From the ~/rosetta.source*/main/source, use the following command to install the unit tests. Make sure that you have used Spack to load SCons before running the command below.

When the unit tests finish installing, you can run them using the following command. Before you run this, make sure you have used the module load python/3.10.5 command.

This will initiate the unit tests. It will take several hours for all of the unit tests to finish. Keep an eye on it. At the end, there will be a summary of the results of tests.

Start using ROSETTA

Once you have ROSETTA installed and the unit tests have passed, then you can start using ROSETTA. We recommend starting with the tutorials available in the ROSETTA source code. You can find those tutorials at this path.