Rosetta

Table of Contents

• Details
• Example SLURM jobs
  • fixbb.mpi
  • fixbb.serial

Details

• Homepage: https://www.rosettacommons.org/x
• Versions available:
  • 3.5-gcc-4.4.6
  • 3.5-ictce-5.4.0
  • 3.5-mpi-gcc-4.4.6
• Licensing: Rosetta is freely available to academic and government laboratories

Rosetta is the premier software suite for modeling macromolecular structures. As a flexible, multi-purpose application, it includes tools for structure prediction, design, and remodeling of proteins and nucleic acids.

Example SLURM jobs

fixbb.mpi

Job description (download)

#!/bin/bash
#SBATCH -J fixbb.mpi
#SBATCH -A nesi99999         # Project Account
#SBATCH --time=01:00:00      # Walltime
#SBATCH --mem-per-cpu=8096   # Memory/cpu (in MB)
#SBATCH --ntasks=16			 # Number of proccessor cores to use

module load Rosetta/3.5-mpi-gcc-4.4.6

srun fixbb.mpi.linuxgccrelease -no_binary_dunlib -s 1l2y_centroid.pdb -centroid_input -score:weights centroid_des.wts -out:file:scorefile score.cen_sc

Input file(s)

• 1l2y_centroid.pdb (download)
• centroid_des.wts (download)

repository link

fixbb.serial

Job description (download)

#!/bin/bash
#SBATCH -J fixbb.serial
#SBATCH -A nesi99999         # Project Account
#SBATCH --time=01:00:00      # Walltime
#SBATCH --mem-per-cpu=8096   # memory/cpu (in MB)

module load Rosetta/3.5-gcc-4.4.6

srun fixbb.linuxgccrelease -no_binary_dunlib -s 1l2y_centroid.pdb -centroid_input -score:weights centroid_des.wts -out:file:scorefile score.cen_sc

Input file(s)

• 1l2y_centroid.pdb (download)
• centroid_des.wts (download)

repository link