is invoked from
the main level of X-PLOR. The END statement activates hydrogen
building.
hbuild-statement:==
ACCEptor=selection
selects atoms that should
be perceived as acceptors for hydrogen bonds involving
waters (default: all atoms that have an explicit ACCEptor
assignment; see Section 3.1.1).
CUTWater=real
specifies the cutoff value for acceptors
involving hydrogen bonds to waters (default: 7.5 Å).
PHIStep=real
specifies the step size in
degrees for the dihedral angle search in cases where
the placement of the hydrogens is not unique
(default: 10).
PRINt
is a flag that provides information about
the partial energies during the local minimizations.
SELEction=selection
specifies a selection of
atoms that
should be built. Only hydrogens may be specified; hydrogens
are defined in X-PLOR by their mass being less than 3.5 amu.
An error statement will be returned if any of the selected atoms
has a larger mass (default: (HYDRogen AND NOT KNOWn) ).