#!/bin/sh #SBATCH --partition=normal #SBATCH --job-name=ribose_pocket2 #SBATCH --output=pocket2-%j.out #SBATCH --error=pocket2-%j.err ##SBATCH --array=0-4 ##SBATCH -n 2 #SBATCH --time=0-5:00:00 #SBATCH --nodes=2 #SBATCH --ntasks-per-node=6 #SBATCH --mem=6GB module load rosetta NUM=5 rosetta_scripts.mpi.linuxgccrelease \ -ex1 \ -ex2 \ -linmem_ig 10 \ -restore_pre_talaris_2013_behavior \ -parser:protocol design.xml \ -extra_res_fa ribose.sdf.params \ -s "protein.pdb lignad.pdb" \ -nstruct $NUM --out:prefix $SLURM_ARRAY_TASK_ID \ -out:file:scorefile pocket2.out