optimize bfactor {<xray-optimize-bfactor-statement>} end
<xray-optimize-bfactor-statement> :==
?
Print current parameters and options.
drop=<real>
Expected initial drop in energy. Default=10
tolerance=<real>
Minimum gradient that forces exit of optimization. Default=0.000001
rweight=<real>
Weight for B-factor restraints. If negative, weight will be set
automatically. If zero, no restraints will be computed. Default=-1
debug=<logical>
Perform finite difference test for derivatives. Default=false
Note:
- B-factor restraints are imposed as suggested by Konnert and
Hendrickson. Backbone and sidechain B-factor restraints can be
assigned by using multiple asigma, bsigma assignments.
- B-factors will only be refined for atoms that are both selected
in the xray target and are also free to move (ie. not fixed).
- The weights for ncs restraints are specified in the
<ncs-restraints-statement>.
- The following symbols are declared:
$brms_bond - overall rmsd for bond b restraints
$bn_bond - total number of bond b restraints
$ngroup_bond - number of groups of bond restraints
$brms_bond_$k - rmsd for bond b restraints for group k
$bn_bond_$k - number of bond b restraints for group k
$ngroup_angl - number of groups of angle restraints
$brms_angl - overall rmsd for angle b restraints
$bn_angl - total number of angle restraints
$brms_angl_$k - rmsd for angle b restraints for group k
$bn_angl_$k - number of angle b restraints for group k
$ngroup_ncs - number of groups of ncs restraints
$brms_ncs_$k - rmsd for ncs b restraints for group k
$bn_ncs_$k - number of ncs b restraints for group k