Uses of Class
ffx.potential.parameters.TitrationUtils
Package
Description
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
The Extended package is progress toward support for constant pH molecular dynamics using extended
system variables (i.e.
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Uses of TitrationUtils in ffx.potential.bonded
Modifier and TypeMethodDescriptionstatic Rotamer[]
Rotamer.defaultRotamerFactory
(Residue residue, TitrationUtils titrationUtils) Factory method to construct an original-coordinates Rotamer from a residue.Rotamer[]
RotamerLibrary.getRotamers
(AminoAcidUtils.AminoAcid3 name, TitrationUtils titrationUtils) Return an array of Rotamers for the given amino acid.void
Residue.setTitrationUtils
(TitrationUtils titrationUtils) ModifierConstructorDescriptionRotamer
(AminoAcidUtils.AminoAcid3 aminoAcid3, ResidueState residueState, TitrationUtils titrationUtils, double... values) Constructor for Rotamer.Rotamer
(AminoAcidUtils.AminoAcid3 aminoAcid3, TitrationUtils titrationUtils, double... values) Constructor for Rotamer.Rotamer
(AminoAcidUtils.AminoAcid3 aminoAcid3, TitrationUtils titrationUtils, int rotIndex, double... values) Rotamer
(NucleicAcidUtils.NucleicAcid3 nucleicAcid3, ResidueState residueState, TitrationUtils titrationUtils, double... values) Constructor for Rotamer.Rotamer
(ResidueState residueState, TitrationUtils titrationUtils, double... values) Constructor for unknown residue types. -
Uses of TitrationUtils in ffx.potential.extended