Class ParticleInfo

Defined in File AmberFD.h

Class Documentation

class ParticleInfo

Small structure used to assign per-site force field parameters. This is passed into AmberFD when adding a new particle.

Public Functions

inline ParticleInfo(int nuclei)

Construct a new Particle Info object.

Parameters: nuclei – The integer nuclei of the particle. A value of zero indicates it’s a virtual particle

Public Members

int nuclei: Integer value for the nuclei of the particle. A value of zero indicates it’s a virtual particle

double frz_chg: Frozen charge of the particle, can be positive or negative

double frz_exp: Frozen Slater exponent of the particle, must be a positive value

double dyn_exp: Dynamic Slater exponent of the particle, must be a positive value

double pauli_exp: Pauli exponent of the particle, must be a positive value

double pauli_radii: Pauli radii of the particle, must be a positive value