MdConfig

dynamics

Struct MdConfig 

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pub struct MdConfig {
    pub integrator: Integrator,
    pub zero_com_drift: bool,
    pub temp_target: f32,
    pub pressure_target: f32,
    pub hydrogen_constraint: HydrogenConstraint,
    pub snapshot_handlers: Vec<SnapshotHandler>,
    pub sim_box: SimBoxInit,
    pub max_init_relaxation_iters: Option<usize>,
    pub neighbor_skin: f32,
    pub overrides: MdOverrides,
}

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§integrator: Integrator

Defaults to Velocity Verlet.

§zero_com_drift: bool

If enabled, zero the drift in center of mass of the system. todo: Implement

§temp_target: f32

Kelvin. Defaults to 310 K.

§pressure_target: f32

Bar (Pa/100). Defaults to 1 bar.

§hydrogen_constraint: HydrogenConstraint

Allows constraining Hydrogens to be rigid with their bonded atom, using SHAKE and RATTLE algorithms. This allows for higher time steps.

§snapshot_handlers: Vec<SnapshotHandler>§sim_box: SimBoxInit§max_init_relaxation_iters: Option<usize>

Prior to the first integrator step, we attempt to relax energy in the system. Use no more than this many iterations to do so. Higher can produce better results, but is slower. If None, don’t relax.

§neighbor_skin: f32

Distance threshold, in Å, used to determine when we rebuild neighbor lists. 2-4Å are common values. Higher values rebuild less often, and have more computationally-intense rebuilds. Rebuild the list if an atom moved > skin/2.

§overrides: MdOverrides

Trait Implementations§

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impl Clone for MdConfig

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fn clone(&self) -> MdConfig

Returns a duplicate of the value. Read more
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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for MdConfig

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl Default for MdConfig

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fn default() -> Self

Returns the “default value” for a type. Read more
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impl PartialEq for MdConfig

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fn eq(&self, other: &MdConfig) -> bool

Tests for self and other values to be equal, and is used by ==.
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fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.
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impl StructuralPartialEq for MdConfig

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