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)
scp rosetta*tar.bz2 netid@hpc2.storrs.hpc.uconn.edu:~
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.
ssh -Y netID@hpc.storrs.hpc.uconn.edu module load python/3.10.5
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.
spack install scons
Now we can load SCons.
spack loads scons
Install ROSETTA
With SCons loaded, we can unpack and install ROSETTA.
Use the following command to unpack the rosetta*tar.bz2 file.
tar -xvjh rosetta*tar.bz2
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.