Gromacs

Analysing Trajectory Information

    Extracting Trajectory Information

    There are several techniques available for finding information in GROMACS trajectory files.

    • use the GROMACS trajectory analysis utilities
    • use g_traj to write a .xvg file and read that in an external program as above
    • write your own C code using gromacs/share/template/template.c as a template
    • use gmxdump and redirect the shell output to a file and read that in an external program like MATLAB, or Mathematica or other spreadsheet software.

    See Plotting Data, also.

     Resources

    • Analysis of MD trajectories in GROMACS (slides,video) - (David van der Spoel).
    Page last modified 09:52, 7 Dec 2011 by rossen