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Man Pages


Manual Reference Pages  -  GMX-SIGEPS (1)

NAME

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

CONTENTS

Synopsis
Description
Options
See Also

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 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

SEE ALSO

gromacs(7)

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

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VERSION 5.0.6 GMX-SIGEPS (1)

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