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

Type: real
Default: [angstrom]
Usage: A1 {real}

Description: Defines the A1 parameter of Buckingham+Morse potential

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A2

Type: real
Default: [angstrom]
Usage: A2 {real}

Description: Defines the A2 parameter of Buckingham+Morse 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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B1

Type: real
Default: [angstrom]
Usage: B1 {real}

Description: Defines the B1 parameter of Buckingham+Morse potential

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B2

Type: real
Default: [angstrom]
Usage: B2 {real}

Description: Defines the B2 parameter of Buckingham+Morse potential

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BETA

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

Description: Defines the width for the Morse part

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C

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

Description: Defines the C parameter of Buckingham+Morse potential

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D

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

Description: Defines the amplitude for the Morse part

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F0

Type: real
Default: [angstrom^-1*K_e]
Usage: F0 {real}

Description: Defines the f0 parameter of Buckingham+Morse potential

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R0

Type: real
Default: [angstrom]
Usage: R0 {real}

Description: Defines the equilibrium distance for the Morse part

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RCUT

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

Description: Defines the cutoff parameter of the Buckingham 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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