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: real = [K_e]

Usage: A {real}

Defines the A parameter of the Williams potential [Edit on GitHub]

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

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

B: real = [angstrom^-1]

Usage: B {real}

Defines the B parameter of the Williams potential [Edit on GitHub]

C: real = [angstrom^6*K_e]

Usage: C {real}

Defines the C parameter of the Williams potential [Edit on GitHub]

RCUT: real = 1.00000000E+001 [angstrom]

Usage: RCUT {real}

Defines the cutoff parameter of the Williams 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]