Trajectory Converters Information

All converters output the trajectories as .MDT files, which are binary HDF5 files.

Type	File Format	Default Extension	Description
ASE Converter	Various (.extxyz, .traj, .log, …)	N/A	Tries to read the trajectory using ASE and the ase.io module. Useful for MD software without a dedicated converter.
CASTEP Converter	CASTEP trajectory format	.md	Converts CASTEP trajectory files to HDF format, including velocities and forces.
CHARMM Converter	CHARMM trajectory format	.pdb (PDB file), other	Converts CHARMM trajectory files to HDF format. Integration with PDB file formats for enhanced CHARMM trajectory processing.
CP2K Converter	CP2K trajectory format	.xyz (position), .xyz (velocity), .xyz (force), .cell (cell)	Converts CP2K trajectory files to HDF format, including positions, velocities, forces and cell dimensions.
DFTB Converter	DFTB trajectory format	.xtd (XTD file), .trj (TRJ file)	Converts DFTB trajectory files to HDF format. Requires system’s XTD file for accurate trajectory conversion of DFTB files.
DL_POLY Converter	DL POLY trajectory files	.field, .history	Converts DL POLY trajectory to HDF format. Converts both velocities and forces. Version-selective conversion with advanced support for atom aliasing in DL POLY files.
Forcite Converter	Forcite module trajectory files	.xtd, .trj	Converts Forcite module trajectory to HDF format. Accommodates both XTD and TRJ files from the Forcite module for conversions.
Gromacs Converter	Gromacs trajectory files	.pdb, .xtc, .trr	Converts Gromacs trajectory to HDF format. Requires a PDB file and XTC/TRR trajectory file. Focused on seamless conversion of Gromacs trajectories, including all essential file types.
LAMMPS Converter	LAMMPS trajectory files	.config, . trajectory	Converts LAMMPS trajectory to HDF format. Requires LAMMPS configuration and trajectory files. Advanced features include mass tolerance and intelligent mass association for complex simulations.
NAMD Converter	NAMD trajectory files	.pdb, .dcd	Converts NAMD trajectory to HDF format. Requires a PDB file and DCD trajectory file. Tailored for NAMD trajectories, ensuring accurate data representation in conversions.
PDB Converter	PDB files	.pdb	Converts standalone PDB files to HDF format. Specialized in PDB file transformations, excluding velocity data for clarity.
VASP Converter	VASP trajectory files (XDATCAR)	.xdatcar	Converts VASP trajectory to HDF format. Exclusively handles VASP trajectories, focusing on precision and data integrity.
XPLOR Converter	X-PLOR trajectory files (PDB and DCD)	.pdb, .dcd	Converts X-PLOR trajectory to HDF format. Dedicated to X-PLOR format conversions, ensuring accurate trajectory representation.