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g_sigepsMain Table of Contents |
VERSION 4.6.7
Fri 29 Aug 2014
| VERSION 4.6.7 |
g_sigeps is a simple utility that converts C6/C12 or C6/Cn combinations to σ and ε, 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.
| option | filename | type | description |
|---|---|---|---|
| -o | potje.xvg | Output | xvgr/xmgr file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -[no]version | bool | no | Print version info and quit |
| -nice | int | 0 | Set the nicelevel |
| -[no]w | bool | no | View output .xvg, .xpm, .eps and .pdb files |
| -xvg | enum | xmgrace | xvg plot formatting: xmgrace, xmgr or 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 | σ |
| -eps | real | 1 | ε |
| -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 σ for starting the plot |