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