ChargeMethod

dreid_forge

Enum ChargeMethod 

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pub enum ChargeMethod {
    None,
    Qeq(QeqConfig),
    Hybrid(HybridConfig),
}
Expand description

Method for calculating partial atomic charges.

Determines how partial charges are assigned to atoms during parameterization. The choice affects both the accuracy of electrostatic interactions and hydrogen bond parameters.

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None

No charge calculation; all charges remain zero.

Use this for gas-phase calculations where electrostatics are not critical, or when charges will be assigned externally.

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Qeq(QeqConfig)

Charge equilibration (QEq) method for all atoms.

Calculates electronegativity-equalized charges based on atomic positions and electronegativity parameters. Best suited for small molecules or systems without biological metadata.

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Hybrid(HybridConfig)

Hybrid charge assignment for biological systems.

Combines classical force field charges for biomolecules with QEq for ligands and hetero groups. Requires biological metadata to be present in the input system.

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impl Clone for ChargeMethod

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fn clone(&self) -> ChargeMethod

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 ChargeMethod

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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 ChargeMethod

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fn default() -> ChargeMethod

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

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🔬This is a nightly-only experimental API. (clone_to_uninit)
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