[−]Struct lumol::sim::md::CSVRThermostat
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
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,
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T: 'static + ?Sized,
impl<T> Borrow<T> for T where
T: ?Sized,
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T: ?Sized,
impl<T> BorrowMut<T> for T where
T: ?Sized,
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T: ?Sized,
pub fn borrow_mut(&mut self) -> &mut T
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impl<T> From<T> for T
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impl<T, U> Into<U> for T where
U: From<T>,
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U: From<T>,
impl<T> Pointable for T
pub const ALIGN: usize
type Init = T
The type for initializers.
pub unsafe fn init(init: <T as Pointable>::Init) -> usize
pub unsafe fn deref<'a>(ptr: usize) -> &'a T
pub unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T
pub unsafe fn drop(ptr: usize)
impl<T, U> TryFrom<U> for T where
U: Into<T>,
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U: Into<T>,
type Error = Infallible
The type returned in the event of a conversion error.
pub fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>
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impl<T, U> TryInto<U> for T where
U: TryFrom<T>,
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U: TryFrom<T>,
type Error = <U as TryFrom<T>>::Error
The type returned in the event of a conversion error.
pub fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>
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impl<V, T> VZip<V> for T where
V: MultiLane<T>,
V: MultiLane<T>,