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refine.xml
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refine.xml
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<ROSETTASCRIPTS>
<TASKOPERATIONS>
</TASKOPERATIONS>
<SCOREFXNS>
<ScoreFunction name="xtal" weights="%%wts%%" symmetric="1"> Weight on cryst is autoset by a mover
</ScoreFunction>
</SCOREFXNS>
<FILTERS>
</FILTERS>
<MOVERS>
<SetRefinementOptions name="setup_opts"/>
<SetupForSymmetry name="setup_symm" definition="%%symmdef%%"/>
<SetCrystWeight name="set_cryst_wt_cart" weight_scale="0.5" scorefxn="xtal" scorefxn_ref="xtal" cartesian="1" bb="1" chi="1" jump="ALL"/>
<ReportGradients name="grad" scorefxn="xtal" verbose="0" outfile="%%outfile%%"/>
<SymMinMover name="min_cart_xtal" cartesian="1" scorefxn="xtal" type="lbfgs_armijo_rescored" max_iter="100" tolerance="0.0001" bb="1" chi="1" jump="ALL"/>
</MOVERS>
<PROTOCOLS>
<Add mover="setup_opts"/>
<Add mover="setup_symm"/>
<Add mover="set_cryst_wt_cart"/>
<Add mover="min_cart_xtal"/>
<Add mover="grad"/>
</PROTOCOLS>
<OUTPUT scorefxn="xtal"/>
</ROSETTASCRIPTS>