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

Type: string[2]
Usage: ATOMS {KIND1} {KIND2}

Description: Defines the atomic kind involved in the nonbond potential

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EPSILON

Type: real
Default: [K_e]
Usage: EPSILON {real}

Description: Defines the EPSILON parameter of the LJ potential

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RCUT

Type: real
Default: 1.00000000E+001 [angstrom]
Usage: RCUT {real}

Description: Defines the cutoff parameter of the LJ potential

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RMAX

Type: real
Default: [angstrom]
Usage: RMAX {real}

Description: Defines the upper bound of the potential. If not set the range is the full range generate by the spline

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RMIN

Type: real
Default: [angstrom]
Usage: RMIN {real}

Description: Defines the lower bound of the potential. If not set the range is the full range generate by the spline

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SIGMA

Type: real
Default: [angstrom]
Usage: SIGMA {real}

Description: Defines the SIGMA parameter of the LJ potential

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