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Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more.
Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is
- unified: the same code will work with all the supported formats;
- simple: the interface is easy to use and extensively documented.
This is only a mirror of the main repository, development of chemfiles happens on Github, at https://github.com/chemfiles/chemfiles/
Features
- Read both text (XYZ, PDB, ...) and binary (NetCDF, TNG, ...) file formats;
- Filter atoms with a rich selection language;
- Support a varying number of atoms in trajectories;
- Set custom unit cell or topology when reading/writing;
- Easy to use programming interface in Python, C++, C, Fortran 95, Julia and Rust;
- Cross-platform, usable from Linux, OS X and Windows.
