[]Struct lumol::sim::md::CSVRThermostat

pub struct CSVRThermostat { /* fields omitted */ }

A thermostat using the Canonical Sampling Through Velocities Rescaling algorithm.

This algorithm works by combining a Berendsen-type thermostat that ensure a fast relaxation to the equilibrium temperature, and a stochastic thermostat that ensure that the NVT distribution of kinetic enegies is actually sampled.

For a more in-depth description of the algorithm, see [1].

[1] Bussi et al. J. Chem. Phys. 126, 014101 (2007) doi: 10.1063/1.2408420

Implementations

impl CSVRThermostat

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

Create a new CSVRThermostat enforcing the given temperature, with a timestep of tau times the integrator timestep.

pub fn from_rng(
    temperature: f64,
    tau: f64,
    rng: Box<dyn RngCore + 'static, Global>
) -> CSVRThermostat

Create a new CSVRThermostat enforcing the given temperature, with a timestep of tau times the integrator timestep, using the given rng when generating random noise.

Trait Implementations

impl FromToml for CSVRThermostat

impl Thermostat for CSVRThermostat

Auto Trait Implementations

impl !RefUnwindSafe for CSVRThermostat

impl !Send for CSVRThermostat

impl !Sync for CSVRThermostat

impl Unpin for CSVRThermostat

impl !UnwindSafe for CSVRThermostat

Blanket Implementations

impl<T> Any for T where
    T: 'static + ?Sized
[src]

impl<T> Borrow<T> for T where
    T: ?Sized
[src]

impl<T> BorrowMut<T> for T where
    T: ?Sized
[src]

impl<T> From<T> for T[src]

impl<T, U> Into<U> for T where
    U: From<T>, 
[src]

impl<T> Pointable for T

type Init = T

The type for initializers.

impl<T, U> TryFrom<U> for T where
    U: Into<T>, 
[src]

type Error = Infallible

The type returned in the event of a conversion error.

impl<T, U> TryInto<U> for T where
    U: TryFrom<T>, 
[src]

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.

impl<V, T> VZip<V> for T where
    V: MultiLane<T>,