gmx-sigeps - Convert c6/12 or c6/cn combinations to and from sigma/epsilon

       2025, GROMACS development team

2025.0                                            Feb 10, 2025                                     GMX-SIGEPS(1)

gmxsigeps  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.

       gmx-sigeps - Convert c6/12 or c6/cn combinations to and from sigma/epsilon

       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

gmx(1)

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

          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>]