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eneconv
Langue: en
Version: 111109 (mandriva - 01/05/08)
Section: 1 (Commandes utilisateur)
NAME
eneconv VERSION 3.3_beta_20050823SYNOPSIS
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.
Contenus ©2006-2024 Benjamin Poulain
Design ©2006-2024 Maxime Vantorre