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GMX-ENECONV(1)			    GROMACS			GMX-ENECONV(1)

NAME
       gmx-eneconv - Convert energy files

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

DESCRIPTION
       With multiple files specified for the -f	option:

       Concatenates several energy files in sorted order.  In the case of dou-
       ble time	frames,	the one	in the later file is used. By specifying -set-
       time 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	neces-
       sary (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  statis-
	 tics)	are  not updated correctly. Only the actual energy is correct.
	 One thus has to compute statistics in another way.

SEE ALSO
       gmx(1)

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

COPYRIGHT
       2025, GROMACS development team

2025.0				 Feb 10, 2025			GMX-ENECONV(1)

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