Gromacs

Analysing Trajectory Information

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    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).

     

    http://www.gromacs.org/@api/deki/pages/100
    Page last modified 09:52, 7 Dec 2011 by rossen