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Temporary Note: The increased repulsive feature presented at Rosettacon2018 can be found here.
Performs a FastRelax with design enabled. By default, each repeat of FastDesign involves four repack/minimize cycles in which the repulsive energy term is initially very low and is increased during each cycle. Optionally, constraint weights can also be decreased during each cycle. This enables improved packing and scoring. This mover can use all FastRelax options, and in addition contains design-centric features.
Autogenerated Tag Syntax Documentation:
FastRelax mover used for design that can take constraint generators
<FastDesign name="(&string;)" scorefxn="(&string;)"
disable_design="(true &bool;)"
task_operations="(&task_operation_comma_separated_list;)"
task_factory="(&string;)" packer_palette="(&named_packer_palette;)"
repeats="(5 &integer;)" relaxscript="(default &string;)"
cst_file="(&string;)" batch="(false &bool;)" cartesian="(false &bool;)"
dualspace="(false &bool;)"
movemap_disables_packing_of_fixed_chi_positions="(false &bool;)"
ramp_down_constraints="(false &bool;)" bondangle="(false &bool;)"
bondlength="(false &bool;)"
min_type="(lbfgs_armijo_nonmonotone &minimizer_type;)"
delete_virtual_residues_after_FastRelax="(&bool;)"
movemap_factory="(&string;)" clear_designable_residues="(&bool;)"
cgs="(&string;)" >
<MoveMap name="(&string;)" bb="(&bool;)" chi="(&bool;)" jump="(&bool;)" >
<Jump number="(&non_negative_integer;)" setting="(&bool;)" />
<Chain number="(&non_negative_integer;)" chi="(&bool;)" bb="(&bool;)" />
<Span begin="(&non_negative_integer;)" end="(&non_negative_integer;)"
chi="(&bool;)" bb="(&bool;)" bondangle="(&bool;)" bondlength="(&bool;)" />
<ResidueSelector selector="(&string;)" chi="(&bool;)" bb="(&bool;)"
bondangle="(&bool;)" bondlength="(&bool;)" />
</MoveMap>
</FastDesign>
Subtag MoveMap: MoveMap specification
Subtag Jump: jumps are the not-chemistry internal coordinate connections between separate parts of your pose
Subtag Chain: this controls a kinematically contiguous chain (think protein chains)
Subtag Span: XRW TO DO, probably a user-defined region of the Pose
Subtag ResidueSelector: Residue selector defined region of the Pose.
For a list of relax scripts in the database, click here.
FastDesign is fully symmetry compatible and no special considerations are needed.
ERROR: Scorefunction not set up for nonideal/Cartesian scoring
) you must set cart_bonded
to 0.5 and pro_close
to 0.0.Until 8 February 2020, the default behaviour of FastDesign was to disable packing at all positions for which side-chain minimization was disabled by the MoveMap. This is counter-intuitive, since in all other cases, MoveMaps control only minimization, and not packing. (Packing is normally controlled by TaskOperations). This behaviour has therefore been deprecated. It can still be re-enabled using the movemap_disables_packing_of_fixed_chi_positions="true"
option in RosettaScripts.