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AmoebaTorsionTorsionForce Class Reference

This class implements the Amoeba torsion-torsion interaction. More...

+ Inheritance diagram for AmoebaTorsionTorsionForce:

Public Member Functions

def getNumTorsionTorsions
 getNumTorsionTorsions(AmoebaTorsionTorsionForce self) -> int More...
 
def getNumTorsionTorsionGrids
 getNumTorsionTorsionGrids(AmoebaTorsionTorsionForce self) -> int More...
 
def addTorsionTorsion
 addTorsionTorsion(AmoebaTorsionTorsionForce self, int particle1, int particle2, int particle3, int particle4, int particle5, int chiralCheckAtomIndex, int gridIndex) -> int More...
 
def getTorsionTorsionParameters
 getTorsionTorsionParameters(AmoebaTorsionTorsionForce self, int index) More...
 
def setTorsionTorsionParameters
 setTorsionTorsionParameters(AmoebaTorsionTorsionForce self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int chiralCheckAtomIndex, int gridIndex) More...
 
def getTorsionTorsionGrid
 getTorsionTorsionGrid(AmoebaTorsionTorsionForce self, int index) -> vectorddd More...
 
def setTorsionTorsionGrid
 setTorsionTorsionGrid(AmoebaTorsionTorsionForce self, int index, vectorddd grid) More...
 
def __init__
 init(OpenMM::AmoebaTorsionTorsionForce self) -> AmoebaTorsionTorsionForce init(OpenMM::AmoebaTorsionTorsionForce self, AmoebaTorsionTorsionForce other) -> AmoebaTorsionTorsionForce More...
 
def __del__
 del(OpenMM::AmoebaTorsionTorsionForce self) More...
 
- Public Member Functions inherited from Force
def __init__
 
def __del__
 del(OpenMM::Force self) More...
 
def getForceGroup
 getForceGroup(Force self) -> int More...
 
def setForceGroup
 setForceGroup(Force self, int group) More...
 
def __copy__
 
def __deepcopy__
 

Public Attributes

 this
 

Detailed Description

This class implements the Amoeba torsion-torsion interaction.

To use it, create an AmoebaTorsionTorsionForce object then call addTorsionTorsion() once for each torsion-torsion. After a torsion-torsion has been added, you can modify its force field parameters by calling setTorsionTorsionParameters().

Constructor & Destructor Documentation

def __init__ (   self,
  args 
)

init(OpenMM::AmoebaTorsionTorsionForce self) -> AmoebaTorsionTorsionForce init(OpenMM::AmoebaTorsionTorsionForce self, AmoebaTorsionTorsionForce other) -> AmoebaTorsionTorsionForce

Create an AmoebaTorsionTorsionForce.

References simtk.openmm.openmm.stripUnits().

def __del__ (   self)

del(OpenMM::AmoebaTorsionTorsionForce self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def addTorsionTorsion (   self,
  args 
)

addTorsionTorsion(AmoebaTorsionTorsionForce self, int particle1, int particle2, int particle3, int particle4, int particle5, int chiralCheckAtomIndex, int gridIndex) -> int

Add a torsion-torsion term to the force field.

Parameters
particle1the index of the first particle connected by the torsion-torsion
particle2the index of the second particle connected by the torsion-torsion
particle3the index of the third particle connected by the torsion-torsion
particle4the index of the fourth particle connected by the torsion-torsion
particle5the index of the fifth particle connected by the torsion-torsion
chiralCheckAtomIndexthe index of the particle connected to particle3, but not particle2 or particle4 to be used in chirality check
gridIndexthe index to the grid to be used

References simtk.openmm.openmm.stripUnits().

def getNumTorsionTorsionGrids (   self)

getNumTorsionTorsionGrids(AmoebaTorsionTorsionForce self) -> int

Get the number of torsion-torsion grids

References simtk.openmm.openmm.stripUnits().

def getNumTorsionTorsions (   self)

getNumTorsionTorsions(AmoebaTorsionTorsionForce self) -> int

Get the number of torsion-torsion terms in the potential function

References simtk.openmm.openmm.stripUnits().

def getTorsionTorsionGrid (   self,
  args 
)

getTorsionTorsionGrid(AmoebaTorsionTorsionForce self, int index) -> vectorddd

Get the torsion-torsion grid at the specified index

Parameters
gridIndexthe grid index

References simtk.openmm.openmm.stripUnits().

def getTorsionTorsionParameters (   self,
  args 
)

getTorsionTorsionParameters(AmoebaTorsionTorsionForce self, int index)

Get the force field parameters for a torsion-torsion term.

Parameters
indexthe index of the torsion-torsion for which to get parameters
particle1the index of the first particle connected by the torsion-torsion
particle2the index of the second particle connected by the torsion-torsion
particle3the index of the third particle connected by the torsion-torsion
particle4the index of the fourth particle connected by the torsion-torsion
particle5the index of the fifth particle connected by the torsion-torsion
chiralCheckAtomIndexthe index of the particle connected to particle3, but not particle2 or particle4 to be used in chirality check
gridIndexthe grid index

References simtk.openmm.openmm.stripUnits().

def setTorsionTorsionGrid (   self,
  args 
)

setTorsionTorsionGrid(AmoebaTorsionTorsionForce self, int index, vectorddd grid)

Set the torsion-torsion grid at the specified index

Parameters
indexthe index of the torsion-torsion for which to get parameters
gridgrid grid[x][y][0] = x value grid[x][y][1] = y value grid[x][y][2] = function value grid[x][y][3] = dfdx value grid[x][y][4] = dfdy value grid[x][y][5] = dfd(xy) value

References simtk.openmm.openmm.stripUnits().

def setTorsionTorsionParameters (   self,
  args 
)

setTorsionTorsionParameters(AmoebaTorsionTorsionForce self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int chiralCheckAtomIndex, int gridIndex)

Set the force field parameters for a torsion-torsion term.

Parameters
indexthe index of the torsion-torsion for which to set parameters
particle1the index of the first particle connected by the torsion-torsion
particle2the index of the second particle connected by the torsion-torsion
particle3the index of the third particle connected by the torsion-torsion
particle4the index of the fourth particle connected by the torsion-torsion
particle5the index of the fifth particle connected by the torsion-torsion
chiralCheckAtomIndexthe index of the particle connected to particle3, but not particle2 or particle4 to be used in chirality check
gridIndexthe grid index

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

Referenced by System.__init__().


The documentation for this class was generated from the following file: