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CMAPTorsionForce Class Reference

This class implements an interaction between pairs of dihedral angles. More...

Inheritance diagram for CMAPTorsionForce:

## Public Member Functions
def | getNumMaps
| getNumMaps(CMAPTorsionForce self) -> int More...
def | getNumTorsions
| getNumTorsions(CMAPTorsionForce self) -> int More...
def | addMap
| addMap(CMAPTorsionForce self, int size, vectord energy) -> int More...
def | getMapParameters
| getMapParameters(CMAPTorsionForce self, int index) More...
def | setMapParameters
| setMapParameters(CMAPTorsionForce self, int index, int size, vectord energy) More...
def | addTorsion
| addTorsion(CMAPTorsionForce self, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4) -> int More...
def | getTorsionParameters
| getTorsionParameters(CMAPTorsionForce self, int index) More...
def | setTorsionParameters
| setTorsionParameters(CMAPTorsionForce self, int index, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4) More...
def | updateParametersInContext
| updateParametersInContext(CMAPTorsionForce self, Context context) More...
def | usesPeriodicBoundaryConditions
| usesPeriodicBoundaryConditions(CMAPTorsionForce self) -> bool More...
def | __init__
| init(OpenMM::CMAPTorsionForce self) -> CMAPTorsionForce init(OpenMM::CMAPTorsionForce self, CMAPTorsionForce other) -> CMAPTorsionForce More...
def | __del__
| del(OpenMM::CMAPTorsionForce 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 | usesPeriodicBoundaryConditions
| usesPeriodicBoundaryConditions(Force self) -> bool More...
def | __copy__
def | __deepcopy__

## Public Attributes
| this

## Detailed Description

This class implements an interaction between pairs of dihedral angles.

The interaction energy is defined by an "energy correction map" (CMAP), which is simply a set of tabulated energy values on a regular grid of (phi, psi) angles. Natural cubic spline interpolation is used to compute forces and energies at arbitrary values of the two angles.

To use this class, first create one or more energy correction maps by calling addMap(). For each one, you provide an array of energies at uniformly spaced values of the two angles. Next, add interactions by calling addTorsion(). For each one, you specify the sequence of particles used to calculate each of the two dihedral angles, and the index of the map used to calculate their interaction energy.

## Constructor & Destructor Documentation

def __init__ | ( |  | self,
|  |  | args
| ) |  |

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

Create a CMAPTorsionForce.

References simtk.openmm.openmm.stripUnits().

def __del__ | ( |  | self | ) |

del(OpenMM::CMAPTorsionForce self)

References simtk.openmm.openmm.stripUnits().

## Member Function Documentation

def addMap | ( |  | self,
|  |  | args
| ) |  |

addMap(CMAPTorsionForce self, int size, vectord energy) -> int

Create a new map that can be used for torsion pairs.

Parameters

  size | the size of the map along each dimension
  energy | the energy values for the map. This must be of length size*size. The element energy[i+size*j] contains the energy when the first torsion angle equals i*2*PI/size and the second torsion angle equals j*2*PI/size.

References simtk.openmm.openmm.stripUnits().

def addTorsion | ( |  | self,
|  |  | args
| ) |  |

addTorsion(CMAPTorsionForce self, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4) -> int

Add a CMAP torsion term to the force field.

Parameters

  map | the index of the map to use for this term
  a1 | the index of the first particle forming the first torsion
  a2 | the index of the second particle forming the first torsion
  a3 | the index of the third particle forming the first torsion
  a4 | the index of the fourth particle forming the first torsion
  b1 | the index of the first particle forming the second torsion
  b2 | the index of the second particle forming the second torsion
  b3 | the index of the third particle forming the second torsion
  b4 | the index of the fourth particle forming the second torsion

References simtk.openmm.openmm.stripUnits().

def getMapParameters | ( |  | self,
|  |  | args
| ) |  |

getMapParameters(CMAPTorsionForce self, int index)

Get the energy values of a map.

Parameters

  index | the index of the map for which to get energy values
  size | the size of the map along each dimension
  energy | the energy values for the map. This must be of length size*size. The element energy[i+size*j] contains the energy when the first torsion angle equals i*2*PI/size and the second torsion angle equals j*2*PI/size.

References simtk.openmm.openmm.stripUnits().

def getNumMaps | ( |  | self,
|  |  | args
| ) |  |

getNumMaps(CMAPTorsionForce self) -> int

Get the number of maps that have been defined.

References simtk.openmm.openmm.stripUnits().

def getNumTorsions | ( |  | self,
|  |  | args
| ) |  |

getNumTorsions(CMAPTorsionForce self) -> int

Get the number of CMAP torsion terms in the potential function

References simtk.openmm.openmm.stripUnits().

def getTorsionParameters | ( |  | self,
|  |  | args
| ) |  |

getTorsionParameters(CMAPTorsionForce self, int index)

Get the force field parameters for a CMAP torsion term.

Parameters

  index | the index of the torsion for which to get parameters
  map | the index of the map to use for this term
  a1 | the index of the first particle forming the first torsion
  a2 | the index of the second particle forming the first torsion
  a3 | the index of the third particle forming the first torsion
  a4 | the index of the fourth particle forming the first torsion
  b1 | the index of the first particle forming the second torsion
  b2 | the index of the second particle forming the second torsion
  b3 | the index of the third particle forming the second torsion
  b4 | the index of the fourth particle forming the second torsion

References simtk.openmm.openmm.stripUnits().

def setMapParameters | ( |  | self,
|  |  | args
| ) |  |

setMapParameters(CMAPTorsionForce self, int index, int size, vectord energy)

Set the energy values of a map.

Parameters

  index | the index of the map for which to set energy values
  size | the size of the map along each dimension
  energy | the energy values for the map. This must be of length size*size. The element energy[i+size*j] contains the energy when the first torsion angle equals i*2*PI/size and the second torsion angle equals j*2*PI/size.

References simtk.openmm.openmm.stripUnits().

def setTorsionParameters | ( |  | self,
|  |  | args
| ) |  |

setTorsionParameters(CMAPTorsionForce self, int index, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4)

Set the force field parameters for a CMAP torsion term.

Parameters

  index | the index of the torsion for which to set parameters
  map | the index of the map to use for this term
  a1 | the index of the first particle forming the first torsion
  a2 | the index of the second particle forming the first torsion
  a3 | the index of the third particle forming the first torsion
  a4 | the index of the fourth particle forming the first torsion
  b1 | the index of the first particle forming the second torsion
  b2 | the index of the second particle forming the second torsion
  b3 | the index of the third particle forming the second torsion
  b4 | the index of the fourth particle forming the second torsion

References simtk.openmm.openmm.stripUnits().

def updateParametersInContext | ( |  | self,
|  |  | args
| ) |  |

updateParametersInContext(CMAPTorsionForce self, Context context)

Update the map and torsion parameters in a Context to match those stored in this Force object. This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setMapParameters() and setTorsionParameters() to modify this object's parameters, then call updateParametersInContext() to copy them over to the Context.

The only information that can be updated with this method is the energy values for a map, and the map index for a torsion. The size of a map and the set of particles involved in a torsion cannot be changed. Also, new bonds and torsions cannot be added.

References simtk.openmm.openmm.stripUnits().

def usesPeriodicBoundaryConditions | ( |  | self,
|  |  | args
| ) |  |

usesPeriodicBoundaryConditions(CMAPTorsionForce self) -> bool

Returns whether or not this force makes use of periodic boundary conditions.

References simtk.openmm.openmm.stripUnits().

## Member Data Documentation

this

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

- openmm.py