Struct PyMdConfig 

pub struct PyMdConfig {
    pub box_size: f64,
    pub lj_epsilon: f64,
    pub lj_sigma: f64,
    pub cutoff: f64,
    pub particle_mass: f64,
    pub target_temperature: Option<f64>,
    pub thermostat_tau: f64,
}

Configuration for an MD simulation.

Fields

box_size: f64

Side length of the cubic simulation box.

lj_epsilon: f64

Lennard-Jones epsilon (energy well depth, J or reduced units).

lj_sigma: f64

Lennard-Jones sigma (particle diameter in m or reduced units).

cutoff: f64

Cut-off radius for pair interactions (typically 2.5 * sigma).

particle_mass: f64

Particle mass (kg or reduced units).

target_temperature: Option<f64>

Target temperature for thermostat (K or reduced units). None = NVE.

thermostat_tau: f64

Thermostat relaxation time (used by velocity rescaling).

Implementations

impl PyMdConfig

pub fn argon_reduced() -> Self

Argon-like reduced-unit configuration (ε=1, σ=1, box=10σ).

Trait Implementations

impl Clone for PyMdConfig

fn clone(&self) -> PyMdConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PyMdConfig

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

Formats the value using the given formatter.

impl Default for PyMdConfig

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for PyMdConfig

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for PyMdConfig

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.