Coordinates

Table of supported coordinate readers and the information read

File type

Description

Velocities

Forces

ARC

Tinker file

CHEMFILES

use readers from chemfiles library

CONFIG

DL_Poly CONFIG file

COOR

NAMD binary restart file

CRD

CHARMM CARD file

CRDBOX

AMBER ASCII trajectories

DATA

LAMMPS data file

DCD

CHARMM, NAMD, or LAMMPS binary trajectory

DMS

DESRES Molecular Structure file

ENT

Standard PDB file

FHIAIMS

FHI-aims input file

GMS

GAMESS file

GRO

GROMACS structure file

GSD

HOOMD GSD file

H5MD

H5MD trajectory format

HISTORY

DL_Poly HISTORY file

IN

FHI-aims input file

INPCRD

AMBER restart file

LAMMPS

a LAMMPS DCD trajectory

LAMMPSDUMP

LAMMPS ascii dump file

MDCRD

AMBER ASCII trajectories

MMTF

MMTF file

MOL2

Tripos MOL2 file

NAMDBIN

NAMD binary restart file

NC

AMBER NETCDF format

NCDF

AMBER NETCDF format

OPENMMAPP

OpenMM Application layer objects

OPENMMSIMULATION

OpenMM Simulation objects

PARMED

ParmEd Structure

PDB

Standard PDB file

PDBQT

PDBQT file

PQR

PQR file

RDKIT

RDKit Molecule

RESTRT

AMBER restart file

TNG

Trajectory Next Generation file

TRC

GROMOS11 trajectory file

TRJ

AMBER ASCII trajectories

TRR

GROMACS TRR trajectory

TRZ

IBIsCO or YASP binary trajectory

TXYZ

Tinker file

XPDB

Extended PDB file

XTC

GROMACS compressed trajectory

XYZ

XYZ file