gmx-eneconv(1) GROMACS Manual gmx-eneconv(1)NAMEgmx-eneconv - Convert energy files
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 con‐
verting to a different format if necessary (indicated by file exten‐
tions).
-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 statis‐
tics) are not updated correctly. Only the actual energy is correct. One
thus has to compute statistics in another way.
SEE ALSOgromacs(7)
More information about GROMACS is available at <http://www.gro‐
macs.org/>.
VERSION 5.0.6gmx-eneconv(1)
