Package ffx.openmm.amoeba
Class TorsionTorsionForce
java.lang.Object
ffx.openmm.Force
ffx.openmm.amoeba.TorsionTorsionForce
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AmoebaTorsionTorsionForce
Torsion-Torsion Force.
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Field Summary
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionvoid
addTorsionTorsion
(int atom1, int atom2, int atom3, int atom4, int atom5, int chiralCheckAtom, int gridIndex) Add a torsion to the TorsionTorsionForce.void
destroy()
Destroy the Amoeba Torsion-Torsion Force.void
setTorsionTorsionGrid
(int gridIndex, com.sun.jna.ptr.PointerByReference grid) Set the grid for a torsion-torsion.Methods inherited from class ffx.openmm.Force
getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName, usesPeriodicBoundaryConditions
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Constructor Details
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TorsionTorsionForce
public TorsionTorsionForce()Create an OpenMM TorsionTorsion Force.
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Method Details
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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.
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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.
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destroy
public void destroy()Destroy the Amoeba Torsion-Torsion Force.
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