This is the Linux app named chemfiles whose latest release can be downloaded as Version0.8.0.zip. It can be run online in the free hosting provider OnWorks for workstations.
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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/
- 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.
This is an application that can also be fetched from https://sourceforge.net/projects/chemfiles/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.