1 .TH eneconv 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c"
3 eneconv - converts energy files
5 .B VERSION 4.5.4-dev-20110404-bc5695c
9 .BI "\-o" " fixed.edr "
11 .BI "\-[no]version" ""
16 .BI "\-offset" " real "
17 .BI "\-[no]settime" ""
20 .BI "\-scalefac" " real "
23 \&With \fI multiple files\fR specified for the \fB \-f\fR option:
25 \&Concatenates several energy files in sorted order.
26 \&In the case of double time frames, the one
27 \&in the later file is used. By specifying \fB \-settime\fR you will be
28 \&asked for the start time of each file. The input files are taken
29 \&from the command line,
30 \&such that the command \fB eneconv \-f *.edr \-o fixed.edr\fR should do
34 \&With \fI one file\fR specified for \fB \-f\fR:
36 \&Reads one energy file and writes another, applying the \fB \-dt\fR,
37 \&\fB \-offset\fR, \fB \-t0\fR and \fB \-settime\fR options and
38 \&converting to a different format if necessary (indicated by file
42 \&\fB \-settime\fR is applied first, then \fB \-dt\fR/\fB \-offset\fR
43 \&followed by \fB \-b\fR and \fB \-e\fR to select which frames to write.
49 .BI "\-o" " fixed.edr"
55 Print help info and quit
57 .BI "\-[no]version" "no "
58 Print version info and quit
60 .BI "\-nice" " int" " 19"
63 .BI "\-b" " real" " \-1 "
66 .BI "\-e" " real" " \-1 "
69 .BI "\-dt" " real" " 0 "
70 Only write out frame when t MOD dt = offset
72 .BI "\-offset" " real" " 0 "
73 Time offset for \fB \-dt\fR option
75 .BI "\-[no]settime" "no "
76 Change starting time interactively
78 .BI "\-[no]sort" "yes "
79 Sort energy files (not frames)
81 .BI "\-[no]rmdh" "no "
82 Remove free energy block data
84 .BI "\-scalefac" " real" " 1 "
85 Multiply energy component by this factor
87 .BI "\-[no]error" "yes "
88 Stop on errors in the file
91 \- 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.
96 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.