| GMX-SIGEPS(1) | GROMACS | GMX-SIGEPS(1) |
gmx-sigeps - Convert c6/12 or c6/cn combinations to and from sigma/epsilon
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>]
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 to specify output files:
Other options:
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2023, GROMACS development team
| February 3, 2023 | 2022.5 |