Developers.Files.xyz

About the "xyz" file format

A simple ASCII formatted file that gives the number of atoms in the first line, a comment on the second, followed by a number of lines with atomic symbols (or atomic numbers) and Cartesian xyz coordinates, see also corresponding Wikipedia article

Within MolDynSim, we use the second line (comment) to specify certain energies or other quantities of interest. In each of the following lines, the first 4 characters are reserved for the atom type name.

• Click here for our MATLAB function to read xyz files

• Click here for our MATLAB function to write xyz files

Note that the molecular conformations stored in xyz file could (and should!) be visualized using e.g. JMOL or VMD software.