NAME
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
More information about GROMACS is available at <- http://www.gromacs.org/>.
COPYRIGHT
2020, GROMACS development team