Struct LammpsRunBlock 

pub struct LammpsRunBlock {
    pub timestep: f64,
    pub run_steps: u64,
    pub thermo_freq: u64,
    pub dump_freq: u64,
    pub ensemble: String,
    pub temp_target: f64,
    pub pressure_target: Option<f64>,
}

Builder for a LAMMPS input script run / timestep / fix block.

Fields

timestep: f64

Integration timestep in fs.

run_steps: u64

Number of MD steps.

thermo_freq: u64

Thermo output frequency.

dump_freq: u64

Dump output frequency.

ensemble: String

Ensemble: “nve”, “nvt”, “npt”.

temp_target: f64

Temperature target (for NVT/NPT).

pressure_target: Option<f64>

Pressure target in bar (for NPT).

Implementations

impl LammpsRunBlock

pub fn nve(timestep: f64, run_steps: u64) -> Self

Create a new NVE run block.

pub fn nvt(timestep: f64, run_steps: u64, temp: f64) -> Self

Create a new NVT run block.

pub fn npt(timestep: f64, run_steps: u64, temp: f64, pressure: f64) -> Self

Create a new NPT run block.

pub fn thermo_every(self, freq: u64) -> Self

Set thermo output frequency.

pub fn dump_every(self, freq: u64) -> Self

Set dump frequency.

pub fn total_time_fs(&self) -> f64

Total simulated time in fs.

pub fn to_script(&self) -> String

Generate the LAMMPS input script block.