scripting_documentation/RosettaScripts/xsd/mover_ddG

Autogenerated Tag Syntax Documentation:

This mover is useful for reporting the total or per-residue ddgs in cases where you don't want to use the ddG filter for some reason. (also, the ddg filter can't currently do per-residue ddgs). Ddg scores are reported as string-real pairs in the output scorefile. The total ddg score has the tag "ddg" and the each per residue ddg has the tag "residue_ddg_n" where n is the residue number.

<ddG name="(&string;)" scorefxn="(&string;)" jump="(1 &non_negative_integer;)"
        per_residue_ddg="(false &bool;)" repack_unbound="(false &bool;)"
        task_operations="(&task_operation_comma_separated_list;)"
        packer_palette="(&named_packer_palette;)" repack_bound="(true &bool;)"
        relax_bound="(false &bool;)" relax_unbound="(true &bool;)"
        translate_by="(1000.0 &real;)" relax_mover="(&string;)"
        filter="(&string;)" chain_num="(&string;)" chain_name="(&string;)"
        solvate="(false &bool;)" solvate_unbound="(false &bool;)"
        solvate_rbmin="(false &bool;)" min_water_jump="(true &bool;)"
        compute_rmsd="(false &bool;)" dump_pdbs="(false &bool;)" />

scorefxn: Name of score function to use
jump: XSD XRW TO DO
per_residue_ddg: XSD XRW TO DO
repack_unbound: XSD XRW TO DO
task_operations: A comma-separated list of TaskOperations to use.
packer_palette: A previously-defined PackerPalette to use, which specifies the set of residue types with which to design (to be pruned with TaskOperations).
repack_bound: XSD XRW TO DO
relax_bound: Should we relax the bound state, if a relax mover is specified? Default false.
relax_unbound: Should we relax the unbound state, if a relax mover is specified? Default true.
translate_by: Distance in Angstroms by which to separate the components of the bound state
relax_mover: XSD XRW TO DO
filter: XSD XRW TO DO
chain_num: XSD XRW TO DO
chain_name: XSD XRW TO DO
solvate: Solvate bound pose (using ExplicitWater mover)
solvate_unbound: Solvate unbound pose (using ExplicitWater mover)
solvate_rbmin: Use rigid-body minimization following solvation
min_water_jump: Include waters in rigid-body minimization following solvation and packing
compute_rmsd: Compute the rmsd both with and without superimposing -- requires in:file:native to be supplied
dump_pdbs: Dump debugging PDB files. Dumps 6 pdbs per instance: BOUND_before_repack, BOUND_after_repack, BOUND_after_relax, UNBOUND_before_repack, UNBOUND_after_repack, and UNBOUND_after_relax.

scripting_documentation/RosettaScripts/xsd/mover_ddG_type