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gmx-sigeps - Online in the Cloud

Run gmx-sigeps in OnWorks free hosting provider over Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

This is the command gmx-sigeps that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

PROGRAM:

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>
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

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