1g_sigeps(1)               GROMACS suite, VERSION 4.5               g_sigeps(1)
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NAME

6       g_sigeps   -   convert   c6/12   or  c6/cn  combinations  to  and  from
7       sigma/epsilon
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9       VERSION 4.5
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SYNOPSIS

12       g_sigeps -o potje.xvg -[no]h -[no]version -nice int  -[no]w  -xvg  enum
13       -c6  real -cn real -pow int -sig real -eps real -A real -B real -C real
14       -qi real -qj real -sigfac real
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DESCRIPTION

17       Sigeps is a simple utility that converts c6/c12 or  c6/cn  combinations
18       to  sigma and epsilon, or vice versa. It can also plot the potential in
19       file. In addition it makes an approximation of a  Buckingham  potential
20       to a Lennard Jones potential.
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FILES

23       -o potje.xvg Output
24        xvgr/xmgr file
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OTHER OPTIONS

28       -[no]hno
29        Print help info and quit
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31       -[no]versionno
32        Print version info and quit
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34       -nice int 0
35        Set the nicelevel
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37       -[no]wno
38        View output xvg, xpm, eps and pdb files
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40       -xvg enum xmgrace
41        xvg plot formatting:  xmgrace,  xmgr or  none
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43       -c6 real 0.001
44        c6
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46       -cn real 1e-06
47        constant for repulsion
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49       -pow int 12
50        power of the repulsion term
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52       -sig real 0.3
53        sig
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55       -eps real 1
56        eps
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58       -A real 100000
59        Buckingham A
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61       -B real 32
62        Buckingham B
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64       -C real 0.001
65        Buckingham C
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67       -qi real 0
68        qi
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70       -qj real 0
71        qj
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73       -sigfac real 0.7
74        Factor in front of sigma for starting the plot
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SEE ALSO

78       gromacs(7)
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80       More   information  about  GROMACS  is  available  at  <http://www.gro‐
81       macs.org/>.
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85                                Thu 26 Aug 2010                    g_sigeps(1)
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