gmx sigeps

Main Table of Contents VERSION 5.0.1

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


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