1g_sigeps(1) GROMACS suite, VERSION 4.5 g_sigeps(1)
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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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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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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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23 -o potje.xvg Output
24 xvgr/xmgr file
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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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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)