GMX-AWH(1) GROMACS GMX-AWH(1) 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 writ- ten per AWH bias per time frame. The bias index, if more than one, is ap- pended 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, as well as the metric sqrt(det(friction_tensor)) normal- ized 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 2026, GROMACS development team 2026.3 Jun 25, 2026 GMX-AWH(1)
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