## Run on linux Rosetta/main/source/bin/AbinitioRelax.linuxgccrelease @flags ## Run on macs Rosetta/main/source/bin/AbinitioRelax.macosgccrelease @flags ## flags ## -in:file:fasta ./input_files/1elwA.fasta -in:file:frag3 ./input_files/aa1elwA03_05.200_v1_3 -in:file:frag9 ./input_files/aa1elwA09_05.200_v1_3 -in:file:native ./input_files/1elw.pdb -abinitio:relax -nstruct 1 -out:pdb -use_filters true -psipred_ss2 ./input_files/1elwA.psipred_ss2 -abinitio::increase_cycles 10 -abinitio::rg_reweight 0.5 -abinitio::rsd_wt_helix 0.5 -abinitio::rsd_wt_loop 0.5 -relax::fast ####### analyze output ##### ###### example output in output_files ##### In score.fsc get a score and rms for each model. Typical analysis makes a scatter plot of these with rms on x-axis and score on y. Look for a "funnel" to low energies and rms in a successful ab initio prediction. A failed prediction will not have low rms/energy structures. ############################################################################ ### for a full production run ### (using the minirosetta compile) arguments = -frag3 aa0000103_05.200_v1_3 -frag9 aa0000109_05.200_v1_3 -abinitio::increase_cycles 10 -mute all -abinitio::fastrelax -relax::default_repeats 15 -abinitio::rg_reweight 0.5 -abinitio::rsd_wt_helix 0.5 -abinitio::rsd_wt_loop 0.5 -abinitio::use_filters false -ex1 -ex2aro -in:file:boinc_wu_zip ploop23_control_fold_data.zip -database minirosetta_database -out:file:silent default.out -silent_gz -mute all -in:file:native 00001.pdb resultfiles = default.out.gz queue = 3000 And run a relax: -run:protocol relax -relax::default_repeats 15 -frag3 aa0000103_05.200_v1_3 -frag9 aa0000109_05.200_v1_3 -mute all -ex1 -ex2aro -in:file:boinc_wu_zip ploop23_control_fold_data.zip -database minirosetta_database -out:file:silent default.out -silent_gz -in:file:native 00001.pdb -in:file:fullatom -in:file:s 00001.pdb resultfiles = default.out.gz