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eneconv

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)