Struct LammpsInputScript 

pub struct LammpsInputScript;

Generator for common LAMMPS input-script sections.

Implementations

impl LammpsInputScript

pub fn minimize_script(force_tol: f64, energy_tol: f64) -> String

Generate a minimisation script section.

• force_tol — force convergence tolerance (eV/Å or kcal/mol/Å).
• energy_tol — energy convergence tolerance.

pub fn npt_script( temp: f64, press: f64, t_damp: f64, p_damp: f64, n_steps: u64, ) -> String

Generate an NPT run script section.

• temp — target temperature (K).
• press — target pressure (bar).
• t_damp — temperature damping parameter (time units).
• p_damp — pressure damping parameter (time units).
• n_steps — number of MD steps.

impl LammpsInputScript

pub fn nve_script(n_steps: u64, dt: f64) -> String

Generate a complete NVE run section.

pub fn thermalise_script( temp: f64, damp: f64, n_steps: u64, seed: u64, ) -> String

Generate a thermalisation script with Langevin dynamics.

pub fn dump_command( dump_id: &str, group: &str, style: &str, every: u64, filename: &str, fields: &str, ) -> String

Generate a dump command.

pub fn thermo_output(every: u64, keywords: &[&str]) -> String

Generate a thermo output command.

pub fn units(style: &str) -> String

Generate a units command.

pub fn boundary(style: &str) -> String

Generate a boundary command.

pub fn read_data(filename: &str) -> String

Generate a read_data command.