1GMX-ENECONV(1)                      GROMACS                     GMX-ENECONV(1)
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NAME

6       gmx-eneconv - Convert energy files
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SYNOPSIS

9          gmx eneconv [-f [<.edr> [...]]] [-o [<.edr>]] [-b <real>] [-e <real>]
10                      [-dt <real>] [-offset <real>] [-[no]settime] [-[no]sort]
11                      [-[no]rmdh] [-scalefac <real>] [-[no]error]
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DESCRIPTION

14       With multiple files specified for the -f option:
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16       Concatenates several energy files in sorted order.  In the case of dou‐
17       ble time frames, the one in the later file is used. By specifying -set‐
18       time you will be asked for the start time of each file. The input files
19       are taken from the command line, such that the command gmx  eneconv  -f
20       *.edr -o fixed.edr should do the trick.
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22       With one file specified for -f:
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24       Reads  one  energy  file and writes another, applying the -dt, -offset,
25       -t0 and -settime options and converting to a different format if neces‐
26       sary (indicated by file extensions).
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28       -settime  is  applied  first, then -dt/-offset followed by -b and -e to
29       select which frames to write.
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OPTIONS

32       Options to specify input files:
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34       -f [<.edr> [...]] (ener.edr)
35              Energy file
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37       Options to specify output files:
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39       -o [<.edr>] (fixed.edr)
40              Energy file
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42       Other options:
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44       -b <real> (-1)
45              First time to use
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47       -e <real> (-1)
48              Last time to use
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50       -dt <real> (0)
51              Only write out frame when t MOD dt = offset
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53       -offset <real> (0)
54              Time offset for -dt option
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56       -[no]settime (no)
57              Change starting time interactively
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59       -[no]sort (yes)
60              Sort energy files (not frames)
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62       -[no]rmdh (no)
63              Remove free energy block data
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65       -scalefac <real> (1)
66              Multiply energy component by this factor
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68       -[no]error (yes)
69              Stop on errors in the file
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KNOWN ISSUES

72       • When combining trajectories the sigma and E^2 (necessary for  statis‐
73         tics)  are  not updated correctly. Only the actual energy is correct.
74         One thus has to compute statistics in another way.
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SEE ALSO

77       gmx(1)
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79       More    information    about    GROMACS    is    available    at     <‐
80       http://www.gromacs.org/>.
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83       2022, GROMACS development team
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882022.3                           Sep 02, 2022                   GMX-ENECONV(1)
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