GMX-SIGEPS(1) GROMACS GMX-SIGEPS(1) NAME gmx-sigeps - Convert c6/12 or c6/cn combinations to and from sigma/epsilon SYNOPSIS gmx sigeps [-o [<.xvg>]] [-[no]w] [-xvg <enum>] [-c6 <real>] [-cn <real>] [-pow <int>] [-sig <real>] [-eps <real>] [-A <real>] [-B <real>] [-C <real>] [-qi <real>] [-qj <real>] [-sigfac <real>] DESCRIPTION gmx sigeps is a simple utility that converts C6/C12 or C6/Cn combinations to sigma and epsilon, or vice versa. It can also plot the potential in file. In addition, it makes an approximation of a Buckingham potential to a Lennard-Jones potential. OPTIONS Options to specify output files: -o [<.xvg>] (potje.xvg) xvgr/xmgr file Other options: -[no]w (no) View output .xvg, .xpm, .eps and .pdb files -xvg <enum> (xmgrace) xvg plot formatting: xmgrace, xmgr, none -c6 <real> (0.001) C6 -cn <real> (1e-06) Constant for repulsion -pow <int> (12) Power of the repulsion term -sig <real> (0.3) sigma -eps <real> (1) epsilon -A <real> (100000) Buckingham A -B <real> (32) Buckingham B -C <real> (0.001) Buckingham C -qi <real> (0) qi -qj <real> (0) qj -sigfac <real> (0.7) Factor in front of sigma for starting the plot 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-SIGEPS(1)
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