.. _gmx eneconv: gmx eneconv =========== Synopsis -------- .. parsed-literal:: gmx eneconv [:strong:`-f` :emphasis:`[<.edr> [...]]`] [:strong:`-o` :emphasis:`[<.edr>]`] [:strong:`-b` :emphasis:``] [:strong:`-e` :emphasis:``] [:strong:`-dt` :emphasis:``] [:strong:`-offset` :emphasis:``] [:strong:`-[no]settime`] [:strong:`-[no]sort`] [:strong:`-[no]rmdh`] [:strong:`-scalefac` :emphasis:``] [:strong:`-[no]error`] Description ----------- With *multiple files* specified for the ``-f`` option: Concatenates several energy files in sorted order. In the case of double time frames, the one in the later file is used. By specifying ``-settime`` you will be asked for the start time of each file. The input files are taken from the command line, such that the command ``gmx eneconv -f *.edr -o fixed.edr`` should do the trick. With *one file* specified for ``-f``: Reads one energy file and writes another, applying the ``-dt``, ``-offset``, ``-t0`` and ``-settime`` options and converting to a different format if necessary (indicated by file extentions). ``-settime`` is applied first, then ``-dt``/``-offset`` followed by ``-b`` and ``-e`` to select which frames to write. Options ------- Options to specify input files: ``-f`` [<.edr> [...]] (ener.edr) Energy file Options to specify output files: ``-o`` [<.edr>] (fixed.edr) Energy file Other options: ``-b`` (-1) First time to use ``-e`` (-1) Last time to use ``-dt`` (0) Only write out frame when t MOD dt = offset ``-offset`` (0) Time offset for ``-dt`` option ``-[no]settime`` (no) Change starting time interactively ``-[no]sort`` (yes) Sort energy files (not frames) ``-[no]rmdh`` (no) Remove free energy block data ``-scalefac`` (1) Multiply energy component by this factor ``-[no]error`` (yes) Stop on errors in the file Known Issues ------------ * When combining trajectories the sigma and E^2 (necessary for statistics) are not updated correctly. Only the actual energy is correct. One thus has to compute statistics in another way. .. only:: man See also -------- :manpage:`gmx(1)` More information about |Gromacs| is available at .