Provided by: gromacs-data_2023.3-1ubuntu3_all bug

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


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


DESCRIPTION
       gmx awh extracts AWH data from an energy file.  One or two files are written per AWH bias per time frame.
       The  bias  index, if more than one, is appended to the file, as well as the time of the frame. By default
       only the PMF is printed.  With -more the bias, target and  coordinate  distributions  are  also  printed.
       With  -more  the  bias,  target  and  coordinate  distributions  are  also printed, as well as the metric
       sqrt(det(friction_tensor)) normalized such that the average is 1.  Option -fric prints all components  of
       the friction tensor to an additional set of files.


OPTIONS
       Options to specify input files:

       -f [<.edr>] (ener.edr)
              Energy file

       -s [<.tpr>] (topol.tpr)
              Portable xdr run input file

       Options to specify output files:

       -o [<.xvg>] (awh.xvg)
              xvgr/xmgr file

       -fric [<.xvg>] (friction.xvg) (Optional)
              xvgr/xmgr file

       Other options:

       -b <time> (0)
              Time of first frame to read from trajectory (default unit ps)

       -e <time> (0)
              Time of last frame to read from trajectory (default unit ps)

       -[no]w (no)
              View output .xvg, .xpm, .eps and .pdb files

       -xvg <enum> (xmgrace)
              xvg plot formatting: xmgrace, xmgr, none

       -skip <int> (0)
              Skip number of frames between data points

       -[no]more (no)
              Print more output

       -[no]kt (no)
              Print free energy output in units of kT instead of kJ/mol


SEE ALSO
       gmx(1)

       More information about GROMACS is available at <http://www.gromacs.org/>.


COPYRIGHT
       2023, GROMACS development team

2023.3                                            Oct 19, 2023                                        GMX-AWH(1)