RBTorsionForce Class Reference
This class implements an interaction between groups of four particles that varies with the torsion angle between them according to the Ryckaert-Bellemans potential. More...
Public Member Functions | |
| def | getNumTorsions |
| getNumTorsions(self) -> int | |
| def | addTorsion |
| addTorsion(self, int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) -> int | |
| def | getTorsionParameters |
| getTorsionParameters(self, int index) | |
| def | setTorsionParameters |
| setTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) | |
| def | __init__ |
| __init__(self) -> RBTorsionForce __init__(self, RBTorsionForce other) -> RBTorsionForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements an interaction between groups of four particles that varies with the torsion angle between them according to the Ryckaert-Bellemans potential.
To use it, create an RBTorsionForce object then call addTorsion() once for each torsion. After a torsion has been added, you can modify its force field parameters by calling setTorsionParameters().
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Force.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self) -> RBTorsionForce __init__(self, RBTorsionForce other) -> RBTorsionForce
Create a RBTorsionForce.
| def addTorsion | ( | self, | ||
| args | ||||
| ) |
addTorsion(self, int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) -> int
Add a Ryckaert-Bellemans torsion term to the force field.
- Parameters:
-
particle1 the index of the first particle forming the torsion particle2 the index of the second particle forming the torsion particle3 the index of the third particle forming the torsion particle3 the index of the fourth particle forming the torsion c0 the coefficient of the constant term, measured in kJ/mol c1 the coefficient of the 1st order term, measured in kJ/mol c2 the coefficient of the 2nd order term, measured in kJ/mol c3 the coefficient of the 3rd order term, measured in kJ/mol c4 the coefficient of the 4th order term, measured in kJ/mol c5 the coefficient of the 5th order term, measured in kJ/mol
| def getNumTorsions | ( | self | ) |
getNumTorsions(self) -> int
Get the number of Ryckaert-Bellemans torsion terms in the potential function
| def getTorsionParameters | ( | self, | ||
| args | ||||
| ) |
getTorsionParameters(self, int index)
Get the force field parameters for a Ryckaert-Bellemans torsion term.
- Parameters:
-
index the index of the torsion for which to get parameters particle1 the index of the first particle forming the torsion particle2 the index of the second particle forming the torsion particle3 the index of the third particle forming the torsion particle3 the index of the fourth particle forming the torsion c0 the coefficient of the constant term, measured in kJ/mol c1 the coefficient of the 1st order term, measured in kJ/mol c2 the coefficient of the 2nd order term, measured in kJ/mol c3 the coefficient of the 3rd order term, measured in kJ/mol c4 the coefficient of the 4th order term, measured in kJ/mol c5 the coefficient of the 5th order term, measured in kJ/mol
| def setTorsionParameters | ( | self, | ||
| args | ||||
| ) |
setTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5)
Set the force field parameters for a Ryckaert-Bellemans torsion term.
- Parameters:
-
index the index of the torsion for which to set parameters particle1 the index of the first particle forming the torsion particle2 the index of the second particle forming the torsion particle3 the index of the third particle forming the torsion particle3 the index of the fourth particle forming the torsion c0 the coefficient of the constant term, measured in kJ/mol c1 the coefficient of the 1st order term, measured in kJ/mol c2 the coefficient of the 2nd order term, measured in kJ/mol c3 the coefficient of the 3rd order term, measured in kJ/mol c4 the coefficient of the 4th order term, measured in kJ/mol c5 the coefficient of the 5th order term, measured in kJ/mol
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
