Synopsis
gmx sigeps [-o [<.xvg>]] [-nice ] [-[no]w] [-xvg ] [-c6 ]
[-cn ] [-pow ] [-sig ] [-eps ] [-A ]
[-B ] [-C ] [-qi ] [-qj ] [-sigfac ]
Description
gmx sigeps is a simple utility that converts C6/C12 or C6/Cn combinations to σ and ε, 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)
-
σ
- -eps <real> (1)
-
ε
- -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 σ for starting the plot
