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
- -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
- 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.
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2021, GROMACS development team
|March 29, 2021||2020.6-Debian-2020.6-2|