PeriodicTorsionForce

class OpenMM::PeriodicTorsionForce : public OpenMM::Force

This class implements an interaction between groups of four particles that varies periodically with the torsion angle between them. To use it, create a PeriodicTorsionForce 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().

Public Functions

PeriodicTorsionForce()

Create a PeriodicTorsionForce.

inline int getNumTorsions() const

Get the number of periodic torsion terms in the potential function

int addTorsion(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k)

Add a periodic torsion term to the force field.

Parameters

  • particle1 – the index of the first particle forming the torsion

  • particle2 – the index of the second particle forming the torsion

  • particle3 – the index of the third particle forming the torsion

  • particle4 – the index of the fourth particle forming the torsion

  • periodicity – the periodicity of the torsion

  • phase – the phase offset of the torsion, measured in radians

  • k – the force constant for the torsion

Returns

the index of the torsion that was added

void getTorsionParameters(int index, int &particle1, int &particle2, int &particle3, int &particle4, int &periodicity, double &phase, double &k) const

Get the force field parameters for a periodic torsion term.

Parameters

  • index – the index of the torsion for which to get parameters

  • particle1 – [out] the index of the first particle forming the torsion

  • particle2 – [out] the index of the second particle forming the torsion

  • particle3 – [out] the index of the third particle forming the torsion

  • particle4 – [out] the index of the fourth particle forming the torsion

  • periodicity – [out] the periodicity of the torsion

  • phase – [out] the phase offset of the torsion, measured in radians

  • k – [out] the force constant for the torsion

void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k)

Set the force field parameters for a periodic torsion term.

Parameters

  • index – the index of the torsion for which to set parameters

  • particle1 – the index of the first particle forming the torsion

  • particle2 – the index of the second particle forming the torsion

  • particle3 – the index of the third particle forming the torsion

  • particle4 – the index of the fourth particle forming the torsion

  • periodicity – the periodicity of the torsion

  • phase – the phase offset of the torsion, measured in radians

  • k – the force constant for the torsion

void updateParametersInContext(Context &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.

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.

virtual bool usesPeriodicBoundaryConditions() const

Returns whether or not this force makes use of periodic boundary conditions.

Returns

true if force uses PBC and false otherwise