RBTorsionForce¶
- class openmm.openmm.RBTorsionForce(*args)¶
This class implements an interaction between groups of four particles that varies with the torsion angle between them according to the Ryckaert-Bellemans potential. To use it, create an RBTorsionForce object then call addTorsion() once for each torsion. After a torsion has been added, you can modify its force field parameters by calling setTorsionParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().
- __init__(self) → RBTorsionForce¶
- __init__(self, other) → RBTorsionForce
Create a RBTorsionForce.
Methods
__init__
(-> RBTorsionForce)Create a RBTorsionForce.
addTorsion
(self, particle1, particle2, …)Add a Ryckaert-Bellemans torsion term to the force field.
getForceGroup
(self)Get the force group this Force belongs to.
getName
(self)Get the name of this Force.
getNumTorsions
(self)Get the number of Ryckaert-Bellemans torsion terms in the potential function
getTorsionParameters
(self, index)Get the force field parameters for a Ryckaert-Bellemans torsion term.
setForceGroup
(self, group)Set the force group this Force belongs to.
setName
(self, name)Set the name of this Force.
setTorsionParameters
(self, index, particle1, …)Set the force field parameters for a Ryckaert-Bellemans torsion term.
setUsesPeriodicBoundaryConditions
(self, periodic)Set whether this force should apply periodic boundary conditions when calculating displacements.
updateParametersInContext
(self, context)Update the per-torsion parameters in a Context to match those stored in this Force object.
Returns whether or not this force makes use of periodic boundary conditions.
Attributes
The membership flag
- property thisown¶
The membership flag
- getNumTorsions(self) → int¶
Get the number of Ryckaert-Bellemans torsion terms in the potential function
- addTorsion(self, particle1, particle2, particle3, particle4, c0, c1, c2, c3, c4, c5) → int¶
Add a Ryckaert-Bellemans torsion term to the force field.
- Parameters
particle1 (int) – the index of the first particle forming the torsion
particle2 (int) – the index of the second particle forming the torsion
particle3 (int) – the index of the third particle forming the torsion
particle4 (int) – the index of the fourth particle forming the torsion
c0 (double) – the coefficient of the constant term, measured in kJ/mol
c1 (double) – the coefficient of the 1st order term, measured in kJ/mol
c2 (double) – the coefficient of the 2nd order term, measured in kJ/mol
c3 (double) – the coefficient of the 3rd order term, measured in kJ/mol
c4 (double) – the coefficient of the 4th order term, measured in kJ/mol
c5 (double) – the coefficient of the 5th order term, measured in kJ/mol
- Returns
the index of the torsion that was added
- Return type
int
- getTorsionParameters(self, index)¶
Get the force field parameters for a Ryckaert-Bellemans torsion term.
- Parameters
index (int) – the index of the torsion for which to get parameters
- Returns
particle1 (int) – the index of the first particle forming the torsion
particle2 (int) – the index of the second particle forming the torsion
particle3 (int) – the index of the third particle forming the torsion
particle4 (int) – the index of the fourth particle forming the torsion
c0 (double) – the coefficient of the constant term, measured in kJ/mol
c1 (double) – the coefficient of the 1st order term, measured in kJ/mol
c2 (double) – the coefficient of the 2nd order term, measured in kJ/mol
c3 (double) – the coefficient of the 3rd order term, measured in kJ/mol
c4 (double) – the coefficient of the 4th order term, measured in kJ/mol
c5 (double) – the coefficient of the 5th order term, measured in kJ/mol
- setTorsionParameters(self, index, particle1, particle2, particle3, particle4, c0, c1, c2, c3, c4, c5)¶
Set the force field parameters for a Ryckaert-Bellemans torsion term.
- Parameters
index (int) – the index of the torsion for which to set parameters
particle1 (int) – the index of the first particle forming the torsion
particle2 (int) – the index of the second particle forming the torsion
particle3 (int) – the index of the third particle forming the torsion
particle4 (int) – the index of the fourth particle forming the torsion
c0 (double) – the coefficient of the constant term, measured in kJ/mol
c1 (double) – the coefficient of the 1st order term, measured in kJ/mol
c2 (double) – the coefficient of the 2nd order term, measured in kJ/mol
c3 (double) – the coefficient of the 3rd order term, measured in kJ/mol
c4 (double) – the coefficient of the 4th order term, measured in kJ/mol
c5 (double) – the coefficient of the 5th order term, measured in kJ/mol
- updateParametersInContext(self, context)¶
Update the per-torsion parameters in a Context to match those stored in this Force object. This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setTorsionParameters() to modify this object’s parameters, then call updateParametersInContext() to copy them over to the Context.
The only information this method updates is the values of per-torsion parameters. The set of particles involved in a torsion cannot be changed, nor can new torsions be added.
- setUsesPeriodicBoundaryConditions(self, 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.
- usesPeriodicBoundaryConditions(self) → bool¶
Returns whether or not this force makes use of periodic boundary conditions.
- Returns
true if force uses PBC and false otherwise
- Return type
bool
- getForceGroup(self) → int¶
Get the force group this Force belongs to.
- getName(self) → std::string const &¶
Get the name of this Force. This is an arbitrary, user modifiable identifier. By default it equals the class name, but you can change it to anything useful.
- setForceGroup(self, group)¶
Set the force group this Force belongs to.
- Parameters
group (int) – the group index. Legal values are between 0 and 31 (inclusive).
- setName(self, name)¶
Set the name of this Force. This is an arbitrary, user modifiable identifier. By default it equals the class name, but you can change it to anything useful.