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GMX-SIGEPS(1)			    GROMACS			 GMX-SIGEPS(1)

NAME
       gmx-sigeps  - Convert c6/12 or c6/cn combinations to and	from sigma/ep-
       silon

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  combina-
       tions  to sigma and epsilon, or vice versa. It can also plot the	poten-
       tial 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/>.

COPYRIGHT
       2025, GROMACS development team

2025.0				 Feb 10, 2025			 GMX-SIGEPS(1)

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