[stability-pipeline] mp superpose mix-up
Closed this issue · 1 comments
j0kaso commented
superpose residues mixup might uses wrong reference
test call:
python /groups/sbinlab/tiemann/repos/PRISM/PRISM/software/rosetta_ddG_pipeline/run_pipeline.py \
--structure /groups/sbinlab/tiemann/projects/PRISM/2020_09-parameter_tuning/input_final/OmpA/1bxw-clean.pdb \
--mutate_mode prism \
--prism /groups/sbinlab/tiemann/projects/PRISM/2020_09-parameter_tuning/input_final/OmpA/prism_mave_103_OmpA_ecoli_unfolding_dG-stability_MP_tmp.txt \
--outputpath /groups/sbinlab/tiemann/projects/PRISM/2020_09-parameter_tuning/output-benchmark_relax_test/OmpA/relaxrep1_relaxstruc20_repeat5_repack8.0 \
--mode fullrun --chainid A --is_membrane True --mp_calc_span_mode DSSP --mp_align_ref 1bxw_A \
--mp_prep_align_mode OPM --benchmark_mp_repack 8.0 --benchmark_mp_repeat 5 --benchmark_mp_relax_repeat 1 \
--benchmark_mp_relax_strucs 1 --slurm_partition sbinlab --overwrite_path True