Class TitrationManyBody

java.lang.Object
ffx.algorithms.optimize.TitrationManyBody

public class TitrationManyBody extends Object
  • Constructor Details

  • Method Details

    • getProtonatedAssembly

      public MolecularAssembly getProtonatedAssembly()
    • getProtonatedAssemblies

      public MolecularAssembly[] getProtonatedAssemblies()
    • excludeExcessAtoms

      public boolean excludeExcessAtoms(Set<Atom> excludeAtoms, int[] optimalRotamers, List<Residue> residueList)