eneconv(1) GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c eneconv(1)
NAME
eneconv - converts energy files
VERSION 4.5.4-dev-20110404-bc5695c
SYNOPSIS
eneconv -f ener.edr -o fixed.edr -[no]h -[no]version -nice int -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 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.
FILES
-f ener.edr Input, Mult.
Energy file
-o fixed.edr Output
Energy file
OTHER OPTIONS
-[no]hno
Print help info and quit
-[no]versionno
Print version 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]settimeno
Change starting time interactively
-[no]sortyes
Sort energy files (not frames)
-[no]rmdhno
Remove free energy block data
-scalefac real 1
Multiply energy component by this factor
-[no]erroryes
Stop on errors in the file
KNOWN PROBLEMS
- 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
gromacs(7)
More information about GROMACS is available at <http://www.gromacs.org/>.
Mon 4 Apr 2011 eneconv(1)