 |
g_sigepsMain Table of Contents |
VERSION 4.5
Thu 26 Aug 2010
| VERSION 4.5 |
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.
| option | filename | type | description |
|---|---|---|---|
| -o | potje.xvg | Output | xvgr/xmgr file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | gmx_bool | no | Print help info and quit |
| -[no]version | gmx_bool | no | Print version info and quit |
| -nice | int | 0 | Set the nicelevel |
| -[no]w | gmx_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 | sig |
| -eps | real | 1 | eps |
| -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 |