gmx-eneconv1
Convert energy files
Usage
gmx eneconv [-f [<.edr> [...]]] [-o [<.edr>]] [-b <real>] [-e <real>]
[-dt <real>] [-offset <real>] [-[no]settime] [-[no]sort]
[-[no]rmdh] [-scalefac <real>] [-[no]error]
Overview
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
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 |
-[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
- •
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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.
Releases
6 releases since Debian 8 (Jessie); the text changed 5 times.