Submitted by olange on Wed, 06/06/2012 - 20:23
Detailed Help: (only rasrec specific options)
| -h, --help |
show this help message and exit |
| -cycle_factor CYCLE_FACTOR |
the length of each abinitio stage (in terms of monte- carlo cycles) can be increase/decreased using this flag |
| -cst_map_mode {historical,simple,simple_short,aadep,aadep_padonly,aadep_mid,aadep_mid_sd,aadep_mid_sdfix} |
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| -nocst_mapping |
if restraints given with option -restraints contain non-centroid atoms a second file is automatically generated by remapping sidechain atoms to CB -- alternatively use this flag, remap manually, and load cst-files with -centroid_stage_restraints |
| -cst_mapping |
if restraints given with option -restraints contain non-centroid atoms a second file is automatically generated by remapping sidechain atoms to CB -- alternatively use this flag, remap manually, and load cst-files with -centroid_stage_restraints |
| -normalize |
normalize scores by collecting statistics during first rounds of simulation |
| -quick_relax |
conduct quick relax during centroid |
| -pool_size POOL_SIZE |
change number of structures in archive -- less means faster calculations |
| -chem_shift_weight CHEM_SHIFT_WEIGHT |
set the weight for chemical shift score in filtering [default 5] |
Examples:
setup_run.py -dir ~/structure_calculations/ -target t000_ -method rasrec -label with_rdc -job slurm
setup_run.py -dir run -target t000_ -method abrelax -extras default -job interactive
setup_run.py -dir ~/structure_calculations/ -target t000_ -method rasrec -run_label try_again -regenerate_derived_files