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FastRelax

Temporary Note: The increased repulsive feature presented at Rosettacon2018 can be found here.

Performs the fast relax protocol.

  <FastRelax name="&string" scorefxn="(&string)" repeats="(5 &int)" task_operations="(&string, &string, &string)"
    batch="(false &bool)" ramp_down_constraints="(false &bool)" 
    cartesian="(false &bool)" bondangle="(false &bool)" bondlength="(false &bool)"
    min_type="(dfpmin_armijo_nonmonotone &string)" relaxscript="('default' &string)" >
     <MoveMap name="(''&string)">
        <Chain number="(&integer)" chi="(&bool)" bb="(&bool)"/>
        <Jump number="(&integer)" setting="(&bool)"/>
        <Span begin="(&integer)" end="(&integer)" chi="(&bool)" bb="(&bool)"/>
     </MoveMap>
  </FastRelax>

Options

  • scorefxn (tag for score function if you need something different than the Rosetta default.)
  • repeats (default 5 - Same as cmd-linde FR)
  • relaxscript (a filename for a relax script, as described in the documentation for the Relax application; the default relax script is used if not specified). You may either enter a local file (using and absolute path or local path from the working directory) or a script from the database.
  • sc_cst_maxdist &integer. Sets up sidechain-sidechain constraints between atoms up to maxdist, at neighboring sidechains. Need to also call ramp_constraints = false, otherwise these will be turned off in the later rounds of relax.
  • task_operations FastRelax will now respect any TaskOps passed to it. However, the default behavior is now to add RestrictToRepacking operation unless disable_design=false is set.
  • disable_design (default true) Disable design if TaskOps are passed? Needs to be false if purposefully designing.
  • MoveMap name: this is optional and would actually not work with all movers. The name allows the user to specify a movemap that can later be called by another mover without specifying all of the options. Movers that do not support this functionality will exit with an error message.
  • jumps, bb torsions and chi angles are set to true (1) by default

The MoveMap (for FastRelax) is initially set to minimize all degrees of freedom. The movemap lines are read in the order in which they are written in the xml file, and can be used to turn on or off dofs. The movemap is parsed only at apply time, so that the foldtree and the kinematic structure of the pose at the time of activation will be respected.

Relax Scripts

For a list of relax scripts in the database, click here.

Relevant command-line options

See the relax application page for more information on these options.

  • -relax:constrain_relax_to_start_coords
  • -relax:constrain_relax_to_native_coords
  • -relax:ramp_constraints

Caveats

  • Although the relax application can read a movemap from the -in:file:movemap option, the RosettaScripts mover ignores it. Instead you must use the <MoveMap> syntax described above.

See Also