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Next: Requirements Up: Building Hydrogen Positions Previous: Building Hydrogen Positions

Syntax

HBUIld { $<$hbuild-statement$>$ } END
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$^{\circ}$).
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) ).

Xplor-NIH 2024-09-13