gmx-sigeps man page

gmx-sigeps — Convert c6/12 or c6/cn combinations to and from sigma/epsilon

Synopsis

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>]

Description

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

See Also

gmx(1)

More information about GROMACS is available at <http://www.gromacs.org/>.

Referenced By

gmx(1).

Oct 28, 2016 2016.1 GROMACS