AmoebaHarmonicBondForce Class Reference
This class implements an interaction between pairs of particles that varies harmonically with the distance between them. More...
Public Member Functions | |
| def | getNumBonds |
| getNumBonds(self) -> int | |
| def | setAmoebaGlobalHarmonicBondCubic |
| setAmoebaGlobalHarmonicBondCubic(self, double cubicK) | |
| def | getAmoebaGlobalHarmonicBondCubic |
| getAmoebaGlobalHarmonicBondCubic(self) -> double | |
| def | setAmoebaGlobalHarmonicBondQuartic |
| setAmoebaGlobalHarmonicBondQuartic(self, double quarticK) | |
| def | getAmoebaGlobalHarmonicBondQuartic |
| getAmoebaGlobalHarmonicBondQuartic(self) -> double | |
| def | addBond |
| addBond(self, int particle1, int particle2, double length, double quadraticK) -> int | |
| def | getBondParameters |
| getBondParameters(self, int index) | |
| def | setBondParameters |
| setBondParameters(self, int index, int particle1, int particle2, double length, double quadraticK) | |
| def | __init__ |
| __init__(self) -> AmoebaHarmonicBondForce __init__(self, AmoebaHarmonicBondForce other) -> AmoebaHarmonicBondForce | |
| 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 AmoebaHarmonicBondForce object then call addBond() once for each bond. After a bond has been added, you can modify its force field parameters by calling setBondParameters().
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Force.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self) -> AmoebaHarmonicBondForce __init__(self, AmoebaHarmonicBondForce other) -> AmoebaHarmonicBondForce
Create a Amoeba HarmonicBondForce.
| def addBond | ( | self, | ||
| args | ||||
| ) |
addBond(self, int particle1, int particle2, double length, double quadraticK) -> int
Add a bond term to the force field.
- Parameters:
-
particle1 the index of the first particle connected by the bond particle2 the index of the second particle connected by the bond length the equilibrium length of the bond, measured in nm k the quadratic harmonic force constant for the bond
| def getAmoebaGlobalHarmonicBondCubic | ( | self | ) |
getAmoebaGlobalHarmonicBondCubic(self) -> double
Get the global cubic term
| def getAmoebaGlobalHarmonicBondQuartic | ( | self | ) |
getAmoebaGlobalHarmonicBondQuartic(self) -> double
Get the global quartic term
| def getBondParameters | ( | self, | ||
| args | ||||
| ) |
getBondParameters(self, int index)
Get the force field parameters for a bond term.
- Parameters:
-
index the index of the bond for which to get parameters particle1 the index of the first particle connected by the bond particle2 the index of the second particle connected by the bond length the equilibrium length of the bond, measured in nm quadratic k the quadratic harmonic force constant for the bond
| def getNumBonds | ( | self | ) |
getNumBonds(self) -> int
Get the number of harmonic bond stretch terms in the potential function
| def setAmoebaGlobalHarmonicBondCubic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalHarmonicBondCubic(self, double cubicK)
Set the global cubic term
- Parameters:
-
cubicK the cubic harmonic force constant for the bond
| def setAmoebaGlobalHarmonicBondQuartic | ( | self, | ||
| args | ||||
| ) |
setAmoebaGlobalHarmonicBondQuartic(self, double quarticK)
Set the global cubic term
- Parameters:
-
quarticK the quartic harmonic force constant for the bond
| def setBondParameters | ( | self, | ||
| args | ||||
| ) |
setBondParameters(self, int index, int particle1, int particle2, double length, double quadraticK)
Set the force field parameters for a bond term.
- Parameters:
-
index the index of the bond for which to set parameters particle1 the index of the first particle connected by the bond particle2 the index of the second particle connected by the bond length the equilibrium length of the bond, 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
