Topology

Table of supported topology parsers and the attributes read

Format	Description	Attributes read	Attributes guessed
CONFIG	DL_Poly CONFIG file	names	masses, types
CRD	CHARMM CARD file	names, resnames, tempfactors	masses, types
DATA	LAMMPS data file	angles, bonds, charges, dihedrals, impropers, masses, types
DMS	DESRES Molecular Structure file	atomnums, bonds, chainIDs, charges, masses, names, resnames	types
GMS	GAMESS file	atomiccharges, names	masses, types
GRO	GROMACS structure file	names, resnames	masses, types
GSD	HOOMD GSD file	angles, bonds, charges, dihedrals, impropers, masses, names, radii, resnames, types
HISTORY	DL_Poly HISTORY file	names	masses, types
IN, FHIAIMS	FHI-aims input file	elements, names	masses, types
LAMMPSDUMP	LAMMPS ascii dump file	masses, types
MMTF	MMTF file	altLocs, bonds, charges, icodes, models, names, occupancies, resnames, tempfactors, types	masses
MOL2	Tripos MOL2 file	bonds, charges, elements, names, resnames, types	masses
PDB, ENT	Standard PDB file	altLocs, chainIDs, elements, icodes, names, occupancies, record_types, resnames, tempfactors	masses, types
PDBQT	PDBQT file	altLocs, chainIDs, charges, icodes, names, occupancies, record_types, resnames, tempfactors, types	masses
PQR	PQR file	charges, icodes, names, radii, record_types, resnames	masses, types
PSF	CHARMM, NAMD, or XPLOR PSF file	angles, bonds, charges, dihedrals, impropers, masses, names, resnames, types
TOP, PRMTOP, PARM7	AMBER topology file	angles, bonds, charges, dihedrals, impropers, masses, names, resnames, type_indices, types
TPR	GROMACS run topology file	angles, bonds, chainIDs, charges, dihedrals, elements, impropers, masses, molnums, moltypes, names, resnames, types
TXYZ, ARC	Tinker file	bonds, elements, names, types	masses
XML	HOOMD XML file	angles, bonds, charges, dihedrals, impropers, masses, radii, types
XPDB	Extended PDB file	altLocs, chainIDs, icodes, names, occupancies, record_types, resnames, tempfactors	masses, types
XYZ	XYZ file	elements, names	masses, types