gmx-sigeps (1)

gmx sigeps [-o [<.xvg>]] [-nice <int>] [-[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>]

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 to specify input and output files:

-o [<.xvg>] (potje.xvg) (Output)

    xvgr/xmgr file

Other options:

-nice <int> (0)

    Set the nicelevel

-[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

gromacs(7)

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