Trajectory Converters

Below is the list of converters present in MDANSE. These converters allow for the outputs of a variety of MD simulation software to be able to be used in MDANSE by converting the various file formats to the HDF format. These trajectory converters convert positions and other vital information such as the unit cell parameters. Additionally when available the trajectory converters also converter information such as velocities and forces. This section explains why they are used.

To utilize the trajectory converters effectively, please refer to the comprehensive technical reference documentation provided with MDANSE. This documentation covers topics such as input file formats, converter options, and the specific capabilities of each converter.

CASTEP Converter

The CASTEP Converter streamlines the conversion of CASTEP simulation trajectory data into HDF format, preserving particle velocities, and aiding materials scientists in understanding material properties at the atomic and molecular level.

CHARMM Converter

The CHARMM Converter efficiently converts CHARMM simulation data into HDF format, maintaining vital particle velocity information, and supporting molecular modeling experts in biochemistry, biophysics, and computational biology research.

CP2K Converter

The CP2K Converter is tailored for CP2K simulation users, allowing seamless conversion of trajectory data into HDF format with retained particle velocities, simplifying data handling for researchers in computational chemistry, condensed matter physics, and materials science.

DFTB Converter

The DFTB Converter swiftly transforms Density Functional Tight Binding (DFTB) trajectory data into HDF format, preserving particle velocities for streamlined analysis and visualization, benefiting users in materials science, nanotechnology, and computational chemistry research.

Discover Converter (Materials Studio - Discover Module)

This converter is designed to convert trajectory data generated by the Materials Studio Discover module to HDF format. It retains the velocities of particles in the trajectory. It is useful for scientists and researchers who perform simulations using the Discover module and need to analyze or visualize the trajectory data.

DL_POLY Converter

The DL_POLY Converter is capable of converting DL_POLY trajectory data to HDF format. It not only includes positions but also velocities and forces of particles in the output HDF file. Researchers who utilize DL_POLY for molecular dynamics simulations can benefit from this converter to analyze their simulation results.

DMol Converter (Materials Studio - DMol Module)

This converter specializes in converting trajectory data generated by the Materials Studio DMol module to HDF format. While it doesn’t include velocities, it helps researchers who perform electronic structure calculations with DMol to store and analyze their trajectory data.

Forcite Converter (Materials Studio - Forcite Module)

The Forcite Converter is designed to convert trajectory data from the Materials Studio Forcite module to HDF format. It can include both velocities and forces in the output HDF file, making it valuable for researchers working on Materials Studio Forcite simulations.

Generic Converter

The Generic Converter is a versatile tool for converting trajectory data stored in ASCII format to HDF format. It supports both velocities and forces and is useful when working with simulation software that may not have dedicated converters available.

Gromacs Converter

This converter is tailored for Gromacs users. It converts Gromacs trajectory data to HDF format, including positions, velocities, and forces. It is useful for researchers conducting molecular dynamics simulations using Gromacs.

LAMMPS Converter

The LAMMPS Converter is designed for users of the LAMMPS molecular dynamics software. It converts LAMMPS trajectory data to HDF format, including positions, velocities, and forces. It is valuable for researchers conducting simulations with LAMMPS.

NAMD Converter

The NAMD Converter is intended for users of the NAMD molecular dynamics software. It converts NAMD trajectory data to HDF format, including positions, velocities, and forces. Researchers conducting simulations with NAMD can use this converter for data analysis.

PDB Converter

The PDB Converter is a general-purpose tool that converts standalone PDB files to HDF format. It does not include velocities but is useful for researchers who have PDB files and want to store or analyze their trajectory data in HDF format.

VASP Converter

Researchers using the VASP ab-initio simulation package can utilize this converter to convert VASP trajectory data to HDF format. It is valuable for those working with VASP simulations in versions 5 and higher.

XPLOR Converter

The XPLOR Converter is designed for users of the X-PLOR software. It converts X-PLOR trajectory data to HDF format, including positions, velocities, and forces. It is useful for researchers conducting molecular dynamics simulations using X-PLOR.