GOODWIN

Section can be repeated.

This section specifies the input parameters for GOODWIN potential type. Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))VR0(D/r)**M. [Edit on GitHub]

Keywords

• ATOMS

• D

• DC

• M

• MC

• RCUT

• RMAX

• RMIN

• VR0

Keyword descriptions

ATOMS

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

Description: Defines the atomic kind involved in the nonbond potential

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D

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

Description: Defines the D parameter of the Goodwin potential

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DC

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

Description: Defines the DC parameter of the Goodwin potential

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M

Type: integer
Usage: M {real}

Description: Defines the M parameter of the Goodwin potential

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MC

Type: integer
Usage: MC {real}

Description: Defines the MC parameter of the Goodwin potential

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RCUT

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

Description: Defines the cutoff parameter of the Goodwin 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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VR0

Type: real
Default: [K_e]
Usage: VR0 {real}

Description: Defines the VR0 parameter of the Goodwin potential

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