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eneconv
Langue: en
Version: 253808 (debian - 07/07/09)
Section: 1 (Commandes utilisateur)
NAME
eneconv - converts energy filesSYNOPSIS
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]errorDESCRIPTION
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 noPrint 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
gromacs(7)More information about the GROMACS suite is available in /usr/share/doc/gromacs or at <http://www.gromacs.org/>.
Contenus ©2006-2024 Benjamin Poulain
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