AmoebaPiTorsionForce Class Reference
This class implements the Amoeba pi-torsion interaction To use it, create a PiTorsionForce object then call addPiTorsion() once for each torsion. More...
Public Member Functions | |
| def | getNumPiTorsions |
| getNumPiTorsions(self) -> int | |
| def | addPiTorsion |
| addPiTorsion(self, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) -> int | |
| def | getPiTorsionParameters |
| getPiTorsionParameters(self, int index) | |
| def | setPiTorsionParameters |
| setPiTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) | |
| def | __init__ |
| __init__(self) -> AmoebaPiTorsionForce __init__(self, AmoebaPiTorsionForce other) -> AmoebaPiTorsionForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements the Amoeba pi-torsion interaction To use it, create a PiTorsionForce object then call addPiTorsion() once for each torsion.
After a torsion has been added, you can modify its force field parameters by calling setPiTorsionParameters().
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Force.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self) -> AmoebaPiTorsionForce __init__(self, AmoebaPiTorsionForce other) -> AmoebaPiTorsionForce
Create a Amoeba PiTorsionForce.
| def addPiTorsion | ( | self, | ||
| args | ||||
| ) |
addPiTorsion(self, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) -> int
Add a torsion term to the force field.
- Parameters:
-
particle1 the index of the first particle connected by the torsion particle2 the index of the second particle connected by the torsion particle3 the index of the third particle connected by the torsion particle4 the index of the fourth particle connected by the torsion particle5 the index of the fifth particle connected by the torsion particle6 the index of the sixth particle connected by the torsion k the force constant for the torsion
| def getNumPiTorsions | ( | self | ) |
getNumPiTorsions(self) -> int
Get the number of pi torsion terms in the potential function
| def getPiTorsionParameters | ( | self, | ||
| args | ||||
| ) |
getPiTorsionParameters(self, int index)
Get the force field parameters for a torsion term.
- Parameters:
-
index the index of the torsion for which to get parameters particle1 the index of the first particle connected by the torsion particle2 the index of the second particle connected by the torsion particle3 the index of the third particle connected by the torsion particle4 the index of the fourth particle connected by the torsion particle5 the index of the fifth particle connected by the torsion particle6 the index of the sixth particle connected by the torsion k the force constant for the torsion
| def setPiTorsionParameters | ( | self, | ||
| args | ||||
| ) |
setPiTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k)
Set the force field parameters for a pi torsion term.
- Parameters:
-
index the index of the torsion for which to set parameters particle1 the index of the first particle connected by the torsion particle2 the index of the second particle connected by the torsion particle3 the index of the third particle connected by the torsion particle4 the index of the fourth particle connected by the torsion particle5 the index of the fifth particle connected by the torsion particle6 the index of the sixth particle connected by the torsion k the force constant for the torsion
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
