Provided by: gromacs-data_2019.3-2_all
gmx-eneconv - Convert energy files
gmx eneconv [-f [<.edr> [...]]] [-o [<.edr>]] [-b <real>] [-e <real>] [-dt <real>] [-offset <real>] [-[no]settime] [-[no]sort] [-[no]rmdh] [-scalefac <real>] [-[no]error]
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 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
· 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.
gmx(1) More information about GROMACS is available at <http://www.gromacs.org/>.
2019, GROMACS development team