NAME¶

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

SYNOPSIS¶

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>]

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 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

SEE ALSO¶

gromacs(7) More information about GROMACS is available at <http://www.gromacs.org/>.