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

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

10          gmx sigeps [-o [<.xvg>]] [-[no]w] [-xvg <enum>] [-c6 <real>]
11                     [-cn <real>] [-pow <int>] [-sig <real>] [-eps <real>]
12                     [-A <real>] [-B <real>] [-C <real>] [-qi <real>]
13                     [-qj <real>] [-sigfac <real>]
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DESCRIPTION

16       gmx sigeps is a simple utility that converts C6/C12 or  C6/Cn  combina‐
17       tions  to sigma and epsilon, or vice versa. It can also plot the poten‐
18       tial in  file. In addition, it makes an approximation of  a  Buckingham
19       potential to a Lennard-Jones potential.
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OPTIONS

22       Options to specify output files:
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24       -o [<.xvg>] (potje.xvg)
25              xvgr/xmgr file
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27       Other options:
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29       -[no]w (no)
30              View output .xvg, .xpm, .eps and .pdb files
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32       -xvg <enum> (xmgrace)
33              xvg plot formatting: xmgrace, xmgr, none
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35       -c6 <real> (0.001)
36              C6
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38       -cn <real> (1e-06)
39              Constant for repulsion
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41       -pow <int> (12)
42              Power of the repulsion term
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44       -sig <real> (0.3)
45              sigma
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47       -eps <real> (1)
48              epsilon
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50       -A <real> (100000)
51              Buckingham A
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53       -B <real> (32)
54              Buckingham B
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56       -C <real> (0.001)
57              Buckingham C
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59       -qi <real> (0)
60              qi
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62       -qj <real> (0)
63              qj
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65       -sigfac <real> (0.7)
66              Factor in front of sigma for starting the plot
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SEE ALSO

69       gmx(1)
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71       More     information    about    GROMACS    is    available    at    <‐
72       http://www.gromacs.org/>.
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75       2020, GROMACS development team
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802019.6                           Feb 28, 2020                    GMX-SIGEPS(1)
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