Struct lumol::sim::md::BerendsenThermostat

pub struct BerendsenThermostat { /* fields omitted */ }

Berendsen (or weak coupling) thermostat.

The Berendsen thermostat sets the simulation temperature by exponentially relaxing to a desired temperature. A more complete description of this algorithm can be found in the original article [1].

WARNING: This thermostat does NOT produces a reliable NVT or NPT ensemble (See [2]). While it produces correct average temperature, it does not reproduce the fluctuations of said temperature. It can still be usefull, especialy for the equilibration part of a simulation. Good alternatives include the CSVR or Nosé-Hoover thermostats (not yet implemented in lumol), which produce correct ensembles.

[1] Berendsen et al. J. Chem Phys 81, 3684 (1984); doi: 10.1063/1.448118

[2] Braun et al. J. Chem. Theo. Comp. 14, 10 (2018) doi: 10.1021/acs.jctc

Implementations

impl BerendsenThermostat

pub fn new(temperature: f64, tau: f64) -> BerendsenThermostat

Create a new BerendsenThermostat acting at the given temperature, with a timestep of tau times the integrator timestep.

Trait Implementations

impl FromToml for BerendsenThermostat

pub fn from_toml(
    config: &Map<String, Value>
) -> Result<BerendsenThermostat, Error>

Do the conversion from table to Self.

impl Thermostat for BerendsenThermostat

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

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

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.