Class TorsionTorsionForce

java.lang.Object
ffx.openmm.Force
ffx.openmm.amoeba.TorsionTorsionForce
Direct Known Subclasses:
AmoebaTorsionTorsionForce

public class TorsionTorsionForce extends Force
Torsion-Torsion Force.
  • Constructor Details

    • TorsionTorsionForce

      public TorsionTorsionForce()
      Create an OpenMM TorsionTorsion Force.
  • Method Details

    • addTorsionTorsion

      public void addTorsionTorsion(int atom1, int atom2, int atom3, int atom4, int atom5, int chiralCheckAtom, int gridIndex)
      Add a torsion to the TorsionTorsionForce.
      Parameters:
      atom1 - The index of the first atom.
      atom2 - The index of the second atom.
      atom3 - The index of the third atom.
      atom4 - The index of the fourth atom.
      atom5 - The index of the fifth atom.
      chiralCheckAtom - The index of the chiral check atom.
      gridIndex - The index of the grid.
    • setTorsionTorsionGrid

      public void setTorsionTorsionGrid(int gridIndex, com.sun.jna.ptr.PointerByReference grid)
      Set the grid for a torsion-torsion.
      Parameters:
      gridIndex - The index of the grid.
      grid - The grid.
    • destroy

      public void destroy()
      Destroy the Amoeba Torsion-Torsion Force.