[]Trait lumol::sim::md::Thermostat

pub trait Thermostat {
    fn apply(&mut self, system: &mut System);

    fn setup(&mut self, &System) { ... }
fn finish(&mut self, &System) { ... } }

Trait for thermostat algorithms some parameters in a system during a simulation.

Required methods

fn apply(&mut self, system: &mut System)

Main thermostating function. THis should update the system velocities in some way to produce constant temperature

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Provided methods

fn setup(&mut self, &System)

Function called once at the beginning of the simulation, which allow for some setup of the thermostat algorithm if needed.

fn finish(&mut self, &System)

Function called once at the end of the simulation.

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impl Thermostat for BerendsenThermostat

impl Thermostat for CSVRThermostat

impl Thermostat for RescaleThermostat

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