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eneconv

NAME

eneconv VERSION 3.3_beta_20050823

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.