.. _gmx eneconv:

gmx eneconv
===========

Synopsis
--------

.. parsed-literal::

    gmx eneconv [:strong:`-f` :emphasis:`[<.edr> [...]]`] [:strong:`-o` :emphasis:`[<.edr>]`] [:strong:`-b` :emphasis:`<real>`] [:strong:`-e` :emphasis:`<real>`]
                [:strong:`-dt` :emphasis:`<real>`] [:strong:`-offset` :emphasis:`<real>`] [:strong:`-[no]settime`] [:strong:`-[no]sort`]
                [:strong:`-[no]rmdh`] [:strong:`-scalefac` :emphasis:`<real>`] [: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
extensions).

``-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`` <real> (-1)
    First time to use
``-e`` <real> (-1)
    Last time to use
``-dt`` <real> (0)
    Only write out frame when t MOD dt = offset
``-offset`` <real> (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`` <real> (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 <http://www.gromacs.org/>.