eneconv1

Usage

Overview

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.