BUCK4RANGES

Section can be repeated.

This section specifies the input parameters for the Buckingham 4-ranges potential type. Functional form:

• V(r) = AEXP(-Br) for r < r₁
• V(r) = Sum_n POLY1(n)*rⁿ for r₁ ≤ r < r₂
• V(r) = Sum_n POLY2(n)*rⁿ for r₂ ≤ r < r₃
• V(r) = -C/r⁶ for r ≥ r₃

[Edit on GitHub]

Keywords

• A

• ATOMS

• B

• C

• POLY1

• POLY2

• R1

• R2

• R3

• RCUT

• RMAX

• RMIN

Keyword descriptions

A: real

Usage: A {real}

Defines the A parameter of the Buckingham 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

Usage: B {real}

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

C: real

Usage: C {real}

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

POLY1: real

Keyword can be repeated.

Usage: POLY1 C1 C2 C3 ..

Coefficients of the polynomial used in the second rangeThis keyword can be repeated several times. [Edit on GitHub]

POLY2: real

Keyword can be repeated.

Usage: POLY1 C1 C2 C3 ..

Coefficients of the polynomial used in the third rangeThis keyword can be repeated several times. [Edit on GitHub]

R1: real

Usage: R1 {real}

Defines the upper bound of the first range [Edit on GitHub]

R2: real

Usage: R2 {real}

Defines the upper bound of the second range [Edit on GitHub]

R3: real

Usage: R3 {real}

Defines the upper bound of the third range [Edit on GitHub]

RCUT: real = 1.00000000E+001

Usage: RCUT {real}

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

RMAX: real

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

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]