RGForce

class RGForce : public OpenMM::Force

This is a force whose energy equals the radius of gyration (Rg) of a set of particles. It is intended for use with CustomCVForce. You will not normally want a force that exactly equals the radius of gyration, but there are many situations where it is useful to have a restraining or biasing force that depends on Rg in some way.

Public Functions

explicit RGForce(const std::vector<int> &particles = std::vector<int>())

Create an RGForce.

Parameters:

particles – the indices of the particles to use when computing Rg. If this is empty (the default), all particles in the system will be used.

inline const std::vector<int> &getParticles() const

Get the indices of the particles to use when computing Rg. If this is empty, all particles in the system will be used.

void setParticles(const std::vector<int> &particles)

Set the indices of the particles to use when computing Rg. If this is empty, all particles in the system will be used.

inline 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