Skip to content

Latest commit

 

History

History
58 lines (47 loc) · 2.32 KB

File metadata and controls

58 lines (47 loc) · 2.32 KB

TOP, PRMTOP, PARM7 (AMBER topology)

AMBER specification

Note

The Amber charge is converted to electron charges as used in MDAnalysis and other packages. To get back Amber charges, multiply by 18.2223.

Attributes parsed from AMBER keywords
AMBER flag MDAnalysis attribute
ATOM_NAME names
CHARGE charges
ATOMIC_NUMBER elements
MASS masses
BONDS_INC_HYDROGEN BONDS_WITHOUT_HYDROGEN bonds
ANGLES_INC_HYDROGEN ANGLES_WITHOUT_HYDROGEN angles
DIHEDRALS_INC_HYDROGEN DIHEDRALS_WITHOUT_HYDROGEN dihedrals / improper
ATOM_TYPE_INDEX type_indices
AMBER_ATOM_TYPE types
RESIDUE_LABEL resnames
RESIDUE_POINTER residues

Developer notes

The format is defined in PARM parameter/topology file specification. The reader tries to detect if it is a newer (AMBER 12?) file format by looking for the flag "ATOMIC_NUMBER".