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AmberAngle

oxiphysics_io::amber::types

Struct AmberAngle 

Source 
pub struct AmberAngle {
    pub i: usize,
    pub j: usize,
    pub k_idx: usize,
    pub k: f64,
    pub theta0: f64,
}
Expand description

A valence angle entry.

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§i: usize

Zero-based index of the first atom.

§j: usize

Zero-based index of the central atom.

§k_idx: usize

Index into the angle parameter array.

§k: f64

Force constant (kcal mol⁻¹ rad⁻²).

§theta0: f64

Equilibrium angle (radians).

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