Class StatisticalTorsionTerm

  • All Implemented Interfaces:
    PotentialEnergyTerm

    public class StatisticalTorsionTerm
    extends java.lang.Object
    implements PotentialEnergyTerm
    Represents a torsion potential as a function of the angle, derived from statistical torsion distributions from the COD/CSD The dihedral angle is defined by a atom sequence of 4 atoms. If a core atom is sp3 hybridized and has two neighbours of the same symmetry rank, then the torsion angle has to be defined by a virtual atom, occupying the position of the hypothetical third atom
    • Field Detail

      • rik2

        public double rik2
    • Method Detail

      • getCartesianTorsionGradient

        public static void getCartesianTorsionGradient​(int[] atoms,
                                                       Conformer conf,
                                                       double[] gradient,
                                                       double dEdPhi,
                                                       Coordinates[] coords,
                                                       int[][] rearAtoms)