/z_tetra

Calculates the tetrahedral order parameter from molecular dynamics simulation data

Primary LanguageC++MIT LicenseMIT

This program calculates the tetrahedral order parameter from a molecular dynamics trajectory.

THIS PROGRAM HAS NOT BEEN THOROUGHLY TESTED!!!

Current limitations include:

  • Input files must be in the .xtc format from the GROMACS simulation package.

The following libraries are required:

  • The Boost program_options library.
  • The Armadillo matrix library.
  • The xdrfile library for reading GROMACS trajectory files.