AmoebaTorsionForce Class Reference
This class implements an torsion interaction among four particles. More...
Public Member Functions | |
| def | getNumTorsions |
| getNumTorsions(self) -> int | |
| def | addTorsion |
| addTorsion(self, int particle1, int particle2, int particle3, int particle4, vectord torsion1, vectord torsion2, vectord torsion3) -> int | |
| def | getTorsionParameters |
| getTorsionParameters(self, int index) | |
| def | setTorsionParameters |
| setTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, vectord torsion1, vectord torsion2, vectord torsion3) | |
| def | __init__ |
| __init__(self) -> AmoebaTorsionForce __init__(self, AmoebaTorsionForce other) -> AmoebaTorsionForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements an torsion interaction among four particles.
To use it, create a TorsionForce object then call addTorsion() once for each angle. After a angle 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) -> AmoebaTorsionForce __init__(self, AmoebaTorsionForce other) -> AmoebaTorsionForce
Create a Amoeba TorsionForce.
| def addTorsion | ( | self, | ||
| args | ||||
| ) |
addTorsion(self, int particle1, int particle2, int particle3, int particle4, vectord torsion1, vectord torsion2, vectord torsion3) -> 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 torsion1 the vector of torsion params for first index (amplitude, phase, fold) torsion2 the vector of torsion params for second index (amplitude, phase, fold) torsion3 the vector of torsion params for third index (amplitude, phase, fold)
| def getNumTorsions | ( | self | ) |
getNumTorsions(self) -> int
Get the number of torsion terms in the potential function
| def getTorsionParameters | ( | self, | ||
| args | ||||
| ) |
getTorsionParameters(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 torsion1 the vector of torsion params for first index (amplitude, phase, fold) torsion2 the vector of torsion params for second index (amplitude, phase, fold) torsion3 the vector of torsion params for third index (amplitude, phase, fold)
| def setTorsionParameters | ( | self, | ||
| args | ||||
| ) |
setTorsionParameters(self, int index, int particle1, int particle2, int particle3, int particle4, vectord torsion1, vectord torsion2, vectord torsion3)
Set the force field parameters for a 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 torsion1 the vector of torsion params for first index (amplitude, phase, fold) torsion2 the vector of torsion params for second index (amplitude, phase, fold) torsion3 the vector of torsion params for third index (amplitude, phase, fold)
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
