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Man Pages


Manual Reference Pages  -  GMX-ENECONV (1)

NAME

gmx-eneconv - Convert energy files

CONTENTS

Synopsis
Description
Options
Known Issues
See Also

SYNOPSIS

gmx eneconv [-f [<.edr> [...]]] [-o [<.edr>]] [-nice <int>]
[-b <real>] [-e <real>] [-dt <real>] [-offset <real>]
[-[no]settime] [-[no]sort] [-[no]rmdh] [-scalefac <real>]
[-[no]error]

DESCRIPTION

With multiple files specified for the -f option: Concatenates several energy files in sorted order. In the 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 gmx eneconv -f *.edr -o fixed.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.

OPTIONS

Options to specify input and output files:

-f [<.edr> [...]] (ener.edr) (Input)
Energy file

-o [<.edr>] (fixed.edr) (Output)
Energy file

Other options:

-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)

-[no]rmdh (no)
Remove free energy block data

-scalefac <real> (1)
Multiply energy component by this factor

-[no]error (yes)
Stop on errors in the file

KNOWN ISSUES

- 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 GROMACS is available at <http://www.gromacs.org/>.

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VERSION 5.0.6 GMX-ENECONV (1)

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