other versions
- bookworm 2022.5-2
- testing 2024.4-1
- unstable 2024.4-1
- experimental 2025.0~beta-1
| GMX-SIGEPS(1) | GROMACS | GMX-SIGEPS(1) |
NAME¶
gmx-sigeps - Convert c6/12 or c6/cn combinations to and from sigma/epsilon
SYNOPSIS¶
gmx sigeps [-o [<.xvg>]] [-[no]w] [-xvg <enum>] [-c6 <real>]
[-cn <real>] [-pow <int>] [-sig <real>] [-eps <real>]
[-A <real>] [-B <real>] [-C <real>] [-qi <real>]
[-qj <real>] [-sigfac <real>]
DESCRIPTION¶
gmx 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.
OPTIONS¶
Options to specify output files:
- -o [<.xvg>] (potje.xvg)
- xvgr/xmgr file
Other options:
- -[no]w (no)
- View output .xvg, .xpm, .eps and .pdb files
- -xvg <enum> (xmgrace)
- xvg plot formatting: xmgrace, xmgr, 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)
- sigma
- -eps <real> (1)
- epsilon
- -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
SEE ALSO¶
More information about GROMACS is available at <http://www.gromacs.org/>.
COPYRIGHT¶
2024, GROMACS development team
| August 29, 2024 | 2024.3 |