gmx eneconv¶
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.