Common File TypesΒΆ

You will find .xyz and .key files under example directory and .prm files under params directory.

sample.xyz

The .xyz file is the basic Tinker Cartesian coordinates file type. It contains a title line followed by one line for each atom in the structure. Each line contains: the sequential number within the structure, an atomic symbol or name, X-, Y-, and Z-coordinates, the force field atom type number of the atom, and a list of the atoms connected to the current atom. Except for programs whose basic operation is in torsional space, all Tinker calculations are done from some version of the .xyz format.

sample.key

The keyword parameter file always has the extension .key and is optionally present during Tinker calculations. It contains values for any of a wide variety of switches and parameters that are used to change the course of the computation from the default. The detailed contents of this file is explained in a latter section. If a molecular system specific keyfile, in this case sample.key, is not present, the the Tinker program will look in the same directory for a generic file named tinker.key.

sample.prm

The potential energy parameter files distributed with the Tinker package all end in the extension .prm, although this is not required by the programs themselves. Each of these files contains a definition of the potential energy functional forms for that force field as well as values for individual energy parameters. For example, the mm3pro.prm file contains the energy parameters and definitions needed for a protein-specific version of the MM3 force field.