ParticleInfo

class AmberFD.ParticleInfo(nuclei)

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

__init__(nuclei)

Construct a new Particle Info object

Parameters

nuclei (int) – The integer nuclei of the particle. A value of zero indicates it’s a virtual particle

Methods

__init__(nuclei)

Construct a new Particle Info object

Attributes

dyn_exp	Dynamic Slater exponent of the particle, must be a positive value
frz_chg	Frozen charge of the particle, can be positive or negative
frz_exp	Frozen Slater exponent of the particle, must be a positive value
nuclei	Integer value for the nuclei of the particle.
pauli_exp	Pauli exponent of the particle, must be a positive value
pauli_radii	Pauli radii of the particle, must be a positive value
thisown	The membership flag

property thisown

The membership flag

property nuclei

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

property frz_chg

Frozen charge of the particle, can be positive or negative

property frz_exp

Frozen Slater exponent of the particle, must be a positive value

property dyn_exp

Dynamic Slater exponent of the particle, must be a positive value

property pauli_exp

Pauli exponent of the particle, must be a positive value

property pauli_radii

Pauli radii of the particle, must be a positive value