1GMX-AWH(1)                          GROMACS                         GMX-AWH(1)
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NAME

6       gmx-awh - Extract data from an accelerated weight histogram (AWH) run
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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]
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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.
21       Option -fric prints all components of the friction tensor to  an  addi‐
22       tional set of files.
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OPTIONS

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

65       gmx(1)
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67       More     information    about    GROMACS    is    available    at    <‐
68       http://www.gromacs.org/>.
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71       2020, GROMACS development team
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762019.6                           Feb 28, 2020                       GMX-AWH(1)
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