gmx-awh - Man Page

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

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 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

gmx(1)

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

2024, GROMACS development team

gmx(1).