g_sigeps1
Convert c6/12 or c6/cn combinations to and from sigma/epsilon
Part of gmx-sigeps(1).
Usage
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>]
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 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
Releases
2 releases since Debian 7 (Wheezy); the text changed 1 time.