g_eneconv_d (1) - Linux Manuals

g_eneconv_d: converts energy files

NAME

eneconv - converts energy files

VERSION 4.0.1

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.
 Energy file: edr ene 

-o fixed.edr Output
 Energy file: edr ene 

OTHER OPTIONS

-[no]hno
 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]settimeno
 Change starting time interactively

-[no]sortyes
 Sort energy files (not frames)

-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.