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AmberAtom

oxiphysics_io::amber::types

Struct AmberAtom 

Source 
pub struct AmberAtom {
    pub name: String,
    pub residue_name: String,
    pub charge: f64,
    pub mass: f64,
    pub atom_type: String,
}
Expand description

One atom entry from an AMBER topology file.

Fields§

§name: String

Atom name (from ATOM_NAME).

§residue_name: String

Residue name (from RESIDUE_LABEL).

§charge: f64

Partial charge in electron-charge units (AMBER stores as e / 18.2223).

§mass: f64

Atomic mass in amu.

§atom_type: String

AMBER atom-type string (from AMBER_ATOM_TYPE).

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