BUCKMORSE

Section can be repeated.

References: Yamada2000

This section specifies the input parameters for Buckingham plus Morse potential type Functional Form: V(r) = F0*(B1+B2)EXP([A1+A2-r]/[B1+B2])-C/r^6+D{EXP[-2beta(r-R0)]-2EXP[-beta(r-R0)]}. [Edit on GitHub]

Keywords

• A1

• A2

• ATOMS

• B1

• B2

• BETA

• C

• D

• F0

• R0

• RCUT

• RMAX

• RMIN

Keyword descriptions

A1: real = [angstrom]

Usage: A1 {real}

Defines the A1 parameter of Buckingham+Morse potential [Edit on GitHub]

A2: real = [angstrom]

Usage: A2 {real}

Defines the A2 parameter of Buckingham+Morse potential [Edit on GitHub]

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

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

B1: real = [angstrom]

Usage: B1 {real}

Defines the B1 parameter of Buckingham+Morse potential [Edit on GitHub]

B2: real = [angstrom]

Usage: B2 {real}

Defines the B2 parameter of Buckingham+Morse potential [Edit on GitHub]

BETA: real = [angstrom^-1]

Usage: Beta {real}

Defines the width for the Morse part [Edit on GitHub]

C: real = [angstrom^6*K_e]

Usage: C {real}

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

D: real = [K_e]

Usage: D {real}

Defines the amplitude for the Morse part [Edit on GitHub]

F0: real = [angstrom^-1*K_e]

Usage: F0 {real}

Defines the f0 parameter of Buckingham+Morse potential [Edit on GitHub]

R0: real = [angstrom]

Usage: R0 {real}

Defines the equilibrium distance for the Morse part [Edit on GitHub]

RCUT: real = 1.00000000E+001 [angstrom]

Usage: RCUT {real}

Defines the cutoff parameter of the Buckingham 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]