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

       2023, GROMACS development team