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 (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 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
More information about GROMACS is available at <- http://www.gromacs.org/>.
COPYRIGHT
2020, GROMACS development team