GMX-SIGEPS

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)

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COPYRIGHT

2023, GROMACS development team