AmoebaAngleForce¶
-
class
OpenMM
::
AmoebaAngleForce
¶ This class implements an interaction between triplets of particles that varies with the angle between them. The interaction is defined by a 6th order polynomial. Only the quadratic term is set per-angle. The coefficients of the higher order terms each have a single value that is set globally.
To use it, create an
AmoebaAngleForce
object then calladdAngle()
once for each angle. After an angle has been added, you can modify its force field parameters by callingsetAngleParameters()
. This will have no effect on Contexts that already exist unless you callupdateParametersInContext()
.Methods
Create an
AmoebaAngleForce
.Get the number of angle stretch terms in the potential function
Set the global cubic term
Get the global cubic term
Set the global quartic term
Get the global quartic term
Set the global pentic term
Get the global pentic term
Set the global sextic term
Get the global sextic term
Add an angle term to the force field.
Get the force field parameters for an angle term.
Set the force field parameters for an angle term.
Update the per-angle parameters in a
Context
to match those stored in thisForce
object.Set whether this force should apply periodic boundary conditions when calculating displacements.
Returns whether or not this force makes use of periodic boundary conditions.
-
AmoebaAngleForce
()¶ Create an
AmoebaAngleForce()
.
-
int
getNumAngles
() const¶ Get the number of angle stretch terms in the potential function
-
void
setAmoebaGlobalAngleCubic
(double cubicK)¶ Set the global cubic term
- Parameters
cubicK – the cubic force constant for the angle
-
double
getAmoebaGlobalAngleCubic
() const¶ Get the global cubic term
- Returns
global cubicK term
-
void
setAmoebaGlobalAngleQuartic
(double quarticK)¶ Set the global quartic term
- Parameters
quarticK – the quartic force constant for the angle
-
double
getAmoebaGlobalAngleQuartic
() const¶ Get the global quartic term
- Returns
global quartic term
-
void
setAmoebaGlobalAnglePentic
(double penticK)¶ Set the global pentic term
- Parameters
penticK – the pentic force constant for the angle
-
double
getAmoebaGlobalAnglePentic
() const¶ Get the global pentic term
- Returns
global penticK term
-
void
setAmoebaGlobalAngleSextic
(double sexticK)¶ Set the global sextic term
- Parameters
sexticK – the sextic force constant for the angle
-
double
getAmoebaGlobalAngleSextic
() const¶ Get the global sextic term
- Returns
global sextic term
-
int
addAngle
(int particle1, int particle2, int particle3, double length, double quadraticK)¶ Add an angle term to the force field.
- Parameters
particle1 – the index of the first particle connected by the angle
particle2 – the index of the second particle connected by the angle
particle3 – the index of the third particle connected by the angle
length – the equilibrium angle, measured in degrees
quadraticK – the quadratic force constant for the angle, measured in kJ/mol/radian^2
- Returns
the index of the angle that was added
-
void
getAngleParameters
(int index, int &particle1, int &particle2, int &particle3, double &length, double &quadraticK) const¶ Get the force field parameters for an angle term.
- Parameters
index – the index of the angle for which to get parameters
particle1 – [out] the index of the first particle connected by the angle
particle2 – [out] the index of the second particle connected by the angle
particle3 – [out] the index of the third particle connected by the angle
length – [out] the equilibrium angle, measured in degrees
quadraticK – [out] the quadratic force constant for the angle, measured in kJ/mol/radian^2
-
void
setAngleParameters
(int index, int particle1, int particle2, int particle3, double length, double quadraticK)¶ Set the force field parameters for an angle term.
- Parameters
index – the index of the angle for which to set parameters
particle1 – the index of the first particle connected by the angle
particle2 – the index of the second particle connected by the angle
particle3 – the index of the third particle connected by the angle
length – the equilibrium angle, measured in degrees
quadraticK – the quadratic force constant for the angle, measured in kJ/mol/radian^2
-
void
updateParametersInContext
(Context &context)¶ Update the per-angle parameters in a
Context
to match those stored in thisForce
object. This method provides an efficient method to update certain parameters in an existingContext
without needing to reinitialize it. Simply callsetAngleParameters()
to modify this object’s parameters, then callupdateParametersInContext()
to copy them over to theContext
.The only information this method updates is the values of per-angle parameters. The set of particles involved in an angle cannot be changed, nor can new angles be added.
-
void
setUsesPeriodicBoundaryConditions
(bool periodic)¶ Set whether this force should apply periodic boundary conditions when calculating displacements. Usually this is not appropriate for bonded forces, but there are situations when it can be useful.
-
bool
usesPeriodicBoundaryConditions
() const¶ Returns whether or not this force makes use of periodic boundary conditions.
- Returns
true if force uses PBC and false otherwise
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