gmx-sigeps1
Convert c6/12 or c6/cn combinations to and from sigma/epsilon
Usage
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>]
Overview
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 output files:
- -o [<.xvg>] (potje.xvg)
-
xvgr/xmgr file
Other options:
-[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 |
Releases
6 releases since Debian 8 (Jessie); the text changed 5 times.