LENNARD-JONES

Section can be repeated.

This section specifies the input parameters for LENNARD-JONES potential type. Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6]. [Edit on GitHub]

Keywords

ATOMS
EPSILON
RCUT
RMAX
RMIN
SIGMA

Keyword descriptions

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

Defines the atomic kind involved in the nonbond potential [Edit on GitHub]

EPSILON: real = [K_e]

Usage: EPSILON {real}

Defines the EPSILON parameter of the LJ potential [Edit on GitHub]

RCUT: real = 1.00000000E+001 [angstrom]

Usage: RCUT {real}

Defines the cutoff parameter of the LJ potential [Edit on GitHub]

RMAX: real = [angstrom]

Usage: RMAX {real}

Defines the upper bound of the potential. If not set the range is the full range generate by the spline [Edit on GitHub]

RMIN: real = [angstrom]

Usage: RMIN {real}

Defines the lower bound of the potential. If not set the range is the full range generate by the spline [Edit on GitHub]

SIGMA: real = [angstrom]

Usage: SIGMA {real}

Defines the SIGMA parameter of the LJ potential [Edit on GitHub]