eneconv(1)
NAME
eneconv - converts energy files
SYNOPSIS
eneconv -f ener.edr -o fixed.edr -[no]h -nice int -b real -e real -dt real -offset real -[no]settime -[no]sort -scalefac real -[no]error
DESCRIPTION
With multiple files specified for the -f option:
Concatenates several energy files in sorted order. In 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 eneconv -o fixed.edr
*.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.
FILES
- -f ener.edr Input, Mult.
- Generic energy: edr ene
- -o fixed.edr Output
- Generic energy: edr ene
OTHER OPTIONS
- -[no]h no
- Print help info and quit
- -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)
- -scalefac real 1
- Multiply energy component by this factor
- -[no]error yes
- Stop on errors in the file
- - 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.
SEE ALSO
- More information about the GROMACS suite is available in /usr/share/doc/gromacs or at <http://www.gromacs.org/>.