man eneconv (Commandes) - eneconv VERSION 3.3_beta_20050823

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.

SEE ALSO

gromacs(7)

More information about the GROMACS suite is available in /usr/share/doc/gromacs or at <http://www.gromacs.org/>.