DOKK / manpages / debian 12 / gromacs-data / gmx-eneconv.1.en
GMX-ENECONV(1) GROMACS GMX-ENECONV(1)

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 extensions).

-settime is applied first, then -dt/-offset followed by -b and -e to select which frames to write.

Options to specify input files:

Energy file

Options to specify output files:

Energy file

Other options:

First time to use
Last time to use
Only write out frame when t MOD dt = offset
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
Multiply energy component by this factor
-[no]error (yes)
Stop on errors in the file

•
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.

gmx(1)

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2023, GROMACS development team

February 3, 2023 2022.5