gmx-eneconv man page

gmx-eneconv — Convert energy files


gmx eneconv [-f [<.edr> [...]]] [-o [<.edr>]] [-b <real>] [-e <real>]
            [-dt <real>] [-offset <real>] [-[no]settime] [-[no]sort]
            [-[no]rmdh] [-scalefac <real>] [-[no]error]


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 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.

See Also


More information about GROMACS is available at <http://www.gromacs.org/>.

Referenced By


Explore man page connections for gmx-eneconv(1).

GROMACS Aug 04, 2016