eneconv_d1
Convert energy files
Part of gmx-eneconv(1).
Usage
gmx eneconv
[-f
[<.edr>
[]]]
[-o
[<.edr>]]
[-nice
<int>]
[-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 extentions).
-settime is applied first, then -dt/-offset followed by -b and -e to select which frames to write.
Options
Options to specify input and output files:
-f [<.edr> [...]] (ener.edr) (Input)
Energy file
-o [<.edr>] (fixed.edr) (Output)
Energy file
Other options:
-nice <int> (19)
Set the nicelevel
-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 E2 (necessary for statistics) are not updated correctly. Only the actual energy is correct. One thus has to compute statistics in another way.
History
- Debian 8 (Jessie): the text shown here
- Debian 7 (Wheezy)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)