AmoebaUreyBradleyForce Class Reference
This class implements an interaction between pairs of particles that varies harmonically with the distance between them. More...
Public Member Functions | |
| def | getNumInteractions |
| getNumInteractions(self) -> int | |
| def | setAmoebaGlobalUreyBradleyCubic |
| setAmoebaGlobalUreyBradleyCubic(self, double cubicK) | |
| def | getAmoebaGlobalUreyBradleyCubic |
| getAmoebaGlobalUreyBradleyCubic(self) -> double | |
| def | setAmoebaGlobalUreyBradleyQuartic |
| setAmoebaGlobalUreyBradleyQuartic(self, double quarticK) | |
| def | getAmoebaGlobalUreyBradleyQuartic |
| getAmoebaGlobalUreyBradleyQuartic(self) -> double | |
| def | addUreyBradley |
| addUreyBradley(self, int particle1, int particle2, double length, double quadraticK) -> int | |
| def | getUreyBradleyParameters |
| getUreyBradleyParameters(self, int index) | |
| def | setUreyBradleyParameters |
| setUreyBradleyParameters(self, int index, int particle1, int particle2, double length, double quadraticK) | |
| def | __init__ |
| __init__(self) -> AmoebaUreyBradleyForce __init__(self, AmoebaUreyBradleyForce other) -> AmoebaUreyBradleyForce | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This class implements an interaction between pairs of particles that varies harmonically with the distance between them.
To use it, create a AmoebaUreyBradleyForce object then call addUreyBradley() once for each bond. After a bond has been added, you can modify its force field parameters by calling setUreyBradleyParameters().
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Force.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self) -> AmoebaUreyBradleyForce __init__(self, AmoebaUreyBradleyForce other) -> AmoebaUreyBradleyForce
Create a Amoeba UreyBradleyForce.
| def addUreyBradley | ( | self, | ||
| args | ||||
| ) |
addUreyBradley(self, int particle1, int particle2, double length, double quadraticK) -> int
Add a UB term to the force field.
- Parameters:
-
particle1 the index of the first particle particle2 the index of the second particle length the equilibrium length, measured in nm k the quadratic harmonic force constant
| def getAmoebaGlobalUreyBradleyCubic | ( | self | ) |
getAmoebaGlobalUreyBradleyCubic(self) -> double
Get the global cubic term
| def getAmoebaGlobalUreyBradleyQuartic | ( | self | ) |
getAmoebaGlobalUreyBradleyQuartic(self) -> double
Get the global quartic term
| def getNumInteractions | ( | self | ) |
getNumInteractions(self) -> int
Get the number of UB terms in the potential function
| def getUreyBradleyParameters | ( | self, | ||
| args | ||||
| ) |
getUreyBradleyParameters(self, int index)
Get the force field parameters for a bond term.
- Parameters:
-
index the index of the ixn for which to get parameters particle1 the index of the first particle particle2 the index of the second particle length the equilibrium distance, measured in nm quadratic k the quadratic harmonic force constant
| def setAmoebaGlobalUreyBradleyCubic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalUreyBradleyCubic(self, double cubicK)
Set the global cubic term
- Parameters:
-
cubicK the cubic force constant
| def setAmoebaGlobalUreyBradleyQuartic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalUreyBradleyQuartic(self, double quarticK)
Set the global cubic term
- Parameters:
-
quarticK the quartic force constant
| def setUreyBradleyParameters | ( | self, | ||
| args | ||||
| ) |
setUreyBradleyParameters(self, int index, int particle1, int particle2, double length, double quadraticK)
Set the force field parameters for a UB term.
- Parameters:
-
index the index of the ixn for which to set parameters particle1 the index of the first particle particle2 the index of the second particle length the equilibrium distance, measured in nm k the quadratic harmonic force constant for the bond
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
