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gmx-eneconv - Online in the Cloud

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This is the command gmx-eneconv that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

PROGRAM:

NAME


gmx-eneconv - Convert energy files

SYNOPSIS


gmx eneconv [-f [<.edr> [...]]] [-o [<.edr>]] [-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 files:

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

Options to specify output files:

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

Other options:

-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 E^2 (necessary for statistics) are not updated
correctly. Only the actual energy is correct. One thus has to compute statistics in
another way.

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