Man page - gmx-sigeps(1)
Packages contas this manual
- gmx-wham(1)
- gmx-trjcat(1)
- gmx-confrms(1)
- gmx_d(1)
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- gmx-mdmat(1)
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- gmx(1)
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- gmx-potential(1)
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- gmx-sham(1)
- gmx-nmr(1)
- xplor2gmx(1)
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- gmx-traj(1)
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- gmx_mpi(1)
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- gmx-cluster(1)
- gmx-select(1)
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- gmx-saltbr(1)
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- gmx-dyecoupl(1)
- gmx-disre(1)
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- gmx-tune_pme(1)
- gmx-check(1)
- gmx-nmtraj(1)
- gmx-helix(1)
- gmx-trjorder(1)
- gmx-grompp(1)
- gmx-gangle(1)
- gmx-dssp(1)
- gmx-convert-trj(1)
- gmx-sorient(1)
- gmx-chi(1)
- gmx-anaeig(1)
- gmx-lie(1)
- gmx-helixorient(1)
- gmx-mdrun(1)
- gmx-editconf(1)
- gmx-rdf(1)
- gmx_mpi_d(1)
- gmx-rotacf(1)
- gmx-nmeig(1)
- gmx-gyrate(1)
Package: gromacs-data
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Manual
| 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
gmx(1)
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| May 12, 2025 | 2025.2 |