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gmx-sigeps(1)			GROMACS Manual			 gmx-sigeps(1)

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

SYNOPSIS
       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>]

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 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

SEE ALSO
       gromacs(7)

       More   information  about  GROMACS  is  available  at  <http://www.gro‐
       macs.org/>.

VERSION 5.0.6							 gmx-sigeps(1)

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