Rosetta

Rosetta is a software suite that includes algorithms for computational modeling and analysis of protein structures. It has enabled notable scientific advances in computational biology, including de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes.

Availability and Restrictions

Versions

The Rosetta suite is available on Owens and Pitzer. The versions currently available at OSC are:

Version Owens PITZER
3.10 X* X*
* Current default version

You can use  module spider rosetta to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Access for Academic Users 

Rosetta is available to non-commercial users; simply contact OSC Help to request the appropriate form for access. 

 

Publisher/Vendor/Repository and License Type

Rosetta, Non-Commercial

Usage

Usage on Owens and Pitzer

To set up your environment for rosetta load one of its modulefiles:

​​module load rosetta/3.10

Here is an example batch script that uses Rosetta Abinitio Relax application via the batch system:

# Example Rosetta Abinitio Relax application batch script.
#PBS -N rosetta_abinitio_relax
#PBS -j oe
#PBS -m ae
#PBS -l walltime=0:20:00
#PBS -l nodes=1:ppn=1
#PBS -S /bin/sh

qstat -f $PBS_JOBID
export

module load intel
module load rosetta
module list

cd $PBS_O_WORKDIR
pbsdcp -rp $OSC_ROSETTA_HOME/demos/tutorials/denovo_structure_prediction/* $TMPDIR
cd $TMPDIR
AbinitioRelax.linuxiccrelease @input_files/options

ls -l
pbsdcp -rp '*' $PBS_O_WORKDIR

 

Further Reading

Supercomputer: 
Service: