home | help 
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 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 (in-
     dicated 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.

SEE ALSO
     gmx(1)

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

COPYRIGHT
     2026, GROMACS development team

2026.3				  Jun 25, 2026			  GMX-ENECONV(1)
home | help