Input file formats — OVITO User Manual 3.7.5 documentation

# Input file formats

OVITO can read the following file formats:

Format name | Description | Imported data types |
--- | --- | --- | ---
LAMMPS data | File format used by the LAMMPS molecular dynamics code. | particles, bonds, angles, dihedrals, impropers | Details
LAMMPS dump | File format used by the LAMMPS LAMMPS molecular dynamics code. OVITO supports both text-based and binary dump files. | particles | Details
LAMMPS dump local | File format written by the dump local command of LAMMPS. OVITO’s Load trajectory modifier can read varying bond topology and per-bond quantities from such files generated in reactive molecular dynamics simulations. | bonds | Details
ReaxFF bonds | File format written by the LAMMPS fix reaxff/bonds command and the original ReaxFF code of Adri van Duin. OVITO’s Load trajectory modifier can read the bond topology, bond order and atomic charges dumped during ReaxFF molecular dynamics simulations. | bonds | Details
XYZ | Simple column-based text format for particle data, which is documented here. OVITO can read the extended XYZ format, which supports arbitrary sets of particle data columns, and can store additional information such as the simulation cell geometry and boundary conditions. | particles | Details
POSCAR / XDATCAR / CHGCAR | File formats used by the ab initio simulation package VASP. OVITO can import atomistic configurations and also charge density fields from CHGCAR files. | particles, voxel grids |
Gromacs GRO | Coordinate file format used by the GROMACS simulation code. | particles |
Gromacs XTC | Trajectory file format used by the GROMACS simulation code. | particles |
CFG | File format used by the AtomEye visualization program. | particles | Details
NetCDF | Binary format for molecular dynamics data following the AMBER format convention. NetCDF files are produced by the LAMMPS dump netcdf command. | particles |
CIF | Crystallographic Information File format as specified by the International Union of Crystallography (IUCr). Parser supports only small-molecule crystal structures. | particles |
PDB | Protein Data Bank (PDB) files. | particles |
PDBx/mmCIF | The PDBx/mmCIF format stores macromolecular structures and is used by the Worldwide Protein Data Bank. | particles |
Quantum Espresso | Input data format used by the Quantum Espresso electronic-structure calculation code. | particles |
FHI-aims | Geometry and log-file formats used by the ab initio simulation package FHI-aims. | particles |
GSD/HOOMD | Binary molecular dynamics format written by the HOOMD-blue code. See GSD (General Simulation Data) format. | particles, bonds, angles, dihedrals, impropers |
CASTEP | File format used by the CASTEP ab initio code. OVITO can read the `.cell`, `.md` and `.geom` formats. | particles |
XSF | File format used by the XCrySDen program. | particles, voxel grids |
Cube | File format used by the Gaussian simulation package. Specifications of the format can be found here and here. | particles, voxel grids |
IMD | File format used by the molecular dynamics code IMD. | particles |
DL_POLY | File format used by the molecular simulation package DL_POLY. | particles |
GALAMOST | XML-based file format used by the GALAMOST molecular dynamics code. | particles, bonds |
VTK (legacy format) | File format used by the Visualization Toolkit (VTK) and the software ParaView. The format is described here. The file reader currently supports only ASCII-based files containing PolyData and UnstructuredGrid data with triangular cells. | triangle meshes |
VTI (VTK ImageData) | XML-based file format used by the Visualization Toolkit (VTK) and the software ParaView. The format is described here. The file reader currently supports only a subset of the full format specification and is geared towards files written by the Aspherix simulation code. | voxel grids |
VTP (VTK PolyData) | XML-based file format used by the Visualization Toolkit (VTK) and the software ParaView. The format is described here. The file reader currently supports only a subset of the full format specification and is geared towards mesh geometry and particle data files written by the Aspherix simulation code. VTK PolyData blocks consisting of triangle strips or polygons are imported as surface meshes by OVITO. PolyData consisting of vertices only are imported as a set of particles. | surface meshes, particles |
VTM (VTK MultiBlock) | XML-based file format used by the Visualization Toolkit (VTK) and the software ParaView. VTK multiblock data files are meta-files that point to a list of VTK XML files, which will all be loaded by OVITO as a single data collection. | any |
PVD (ParaView data file) | XML-based file format used by the software ParaView, which describes a trajectory formed by a sequence of individual data files. The file format is described here. | any |
OBJ | Text-based file format for triangle meshes (see here). | triangle meshes |
STL | File format for triangle meshes, text and binary variants (see here). | triangle meshes |
PARCAS | File format written by the MD simulation code Parcas developed in K. Nordlund’s group at University of Helsinki. | particles |
ParaDiS | File format of the ParaDiS discrete dislocation dynamics code. | dislocation lines |
oxDNA | Configuration/topology file format used by the oxDNA simulation code for coarse-grained DNA models. | particles, bonds |