1GMX-AWH(1)                          GROMACS                         GMX-AWH(1)
2
3
4

NAME

6       gmx-awh - Extract data from an accelerated weight histogram (AWH) run
7

SYNOPSIS

9          gmx awh [-f [<.edr>]] [-s [<.tpr>]] [-o [<.xvg>]] [-fric [<.xvg>]]
10                  [-b <time>] [-e <time>] [-[no]w] [-xvg <enum>] [-skip <int>]
11                  [-[no]more] [-[no]kt]
12

DESCRIPTION

14       gmx  awh  extracts  AWH data from an energy file.  One or two files are
15       written per AWH bias per time frame.  The bias index, if more than one,
16       is  appended  to the file, as well as the time of the frame. By default
17       only the PMF is printed.  With -more the bias,  target  and  coordinate
18       distributions  are also printed.  With -more the bias, target and coor‐
19       dinate  distributions  are  also  printed,  as  well  as   the   metric
20       sqrt(det(friction_tensor))  normalized such that the average is 1.  Op‐
21       tion -fric prints all components of the friction  tensor  to  an  addi‐
22       tional set of files.
23

OPTIONS

25       Options to specify input files:
26
27       -f [<.edr>] (ener.edr)
28              Energy file
29
30       -s [<.tpr>] (topol.tpr)
31              Portable xdr run input file
32
33       Options to specify output files:
34
35       -o [<.xvg>] (awh.xvg)
36              xvgr/xmgr file
37
38       -fric [<.xvg>] (friction.xvg) (Optional)
39              xvgr/xmgr file
40
41       Other options:
42
43       -b <time> (0)
44              Time of first frame to read from trajectory (default unit ps)
45
46       -e <time> (0)
47              Time of last frame to read from trajectory (default unit ps)
48
49       -[no]w (no)
50              View output .xvg, .xpm, .eps and .pdb files
51
52       -xvg <enum> (xmgrace)
53              xvg plot formatting: xmgrace, xmgr, none
54
55       -skip <int> (0)
56              Skip number of frames between data points
57
58       -[no]more (no)
59              Print more output
60
61       -[no]kt (no)
62              Print free energy output in units of kT instead of kJ/mol
63

SEE ALSO

65       gmx(1)
66
67       More     information    about    GROMACS    is    available    at    <‐
68       http://www.gromacs.org/>.
69

71       2022, GROMACS development team
72
73
74
75
762022.3                           Sep 02, 2022                       GMX-AWH(1)
Impressum