DOKK / manpages / debian 11 / gromacs-data / gmx-sigeps.1.en
GMX-SIGEPS(1) GROMACS GMX-SIGEPS(1)

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

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>]


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 output files:

xvgr/xmgr file

Other options:

-[no]w (no)
View output .xvg, .xpm, .eps and .pdb files
xvg plot formatting: xmgrace, xmgr, none
C6
Constant for repulsion
Power of the repulsion term
sigma
epsilon
Buckingham A
Buckingham B
Buckingham C
qi
qj
Factor in front of sigma for starting the plot

gmx(1)

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2021, GROMACS development team

March 29, 2021 2020.6-Debian-2020.6-2