WILLIAMS

Section can be repeated.

This section specifies the input parameters for WILLIAMS potential type. Functional form: V(r) = AEXP(-Br) - C / r^6 . [Edit on GitHub]

Keywords

• A

• ATOMS

• B

• C

• RCUT

• RMAX

• RMIN

Keyword descriptions

A

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

Description: Defines the A parameter of the Williams potential

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ATOMS

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

Description: Defines the atomic kind involved in the nonbond potential

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B

Type: real
Default: [angstrom^-1]
Usage: B {real}

Description: Defines the B parameter of the Williams potential

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C

Type: real
Default: [angstrom^6*K_e]
Usage: C {real}

Description: Defines the C parameter of the Williams potential

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RCUT

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

Description: Defines the cutoff parameter of the Williams 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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