Struct PyNvtSimulation 

pub struct PyNvtSimulation {
    pub md: PyMdSimulation,
    pub thermostat: NoseHooverThermostat,
}

NVT ensemble simulation using the Nosé-Hoover thermostat.

Wraps a PyMdSimulation and applies Nosé-Hoover velocity scaling each step.

Fields

md: PyMdSimulation

Underlying MD simulation.

thermostat: NoseHooverThermostat

Nosé-Hoover thermostat.

Implementations

impl PyNvtSimulation

pub fn new(config: PyMdConfig, tau: f64) -> Self

Create an NVT simulation from an MD config with given thermostat time τ.

pub fn add_atom(&mut self, position: [f64; 3], atom_type: u32) -> usize

Add an atom. Returns atom index.

pub fn step(&mut self, dt: f64)

Advance by one step using Nosé-Hoover velocity rescaling.

pub fn temperature(&self) -> f64

Temperature from instantaneous kinetic energy.

pub fn step_count(&self) -> u64

Step count.

Trait Implementations

impl Clone for PyNvtSimulation

fn clone(&self) -> PyNvtSimulation

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for PyNvtSimulation

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.