GAL21

Section can be repeated.

References: Clabaut2021

Implementation of the GAL21 forcefield, see associated paper [Edit on GitHub]

Subsections

• GCN

Keywords

• A

• A1

• A2

• A3

• A4

• AH

• ATOMS

• B

• BH

• BXY

• BZ

• C

• EPSILON

• FIT_EXPRESS

• METALS

• R

• RCUT

Keyword descriptions

A

Type: real[2]
Default: [kcalmol]
Usage: A {real} {real}

Description: Defines the A parameter of GAL21 potential

[Edit on GitHub]

A1

Type: real[3]
Default: [kcalmol]
Usage: a1 {real} {real} {real}

Description: Defines the a1 parameter of GAL21 potential

[Edit on GitHub]

A2

Type: real[3]
Default: [kcalmol]
Usage: a2 {real} {real} {real}

Description: Defines the a2 parameter of GAL21 potential

[Edit on GitHub]

A3

Type: real[3]
Default: [kcalmol]
Usage: a3 {real} {real} {real}

Description: Defines the a3 parameter of GAL21 potential

[Edit on GitHub]

A4

Type: real[3]
Default: [kcalmol]
Usage: a4 {real} {real} {real}

Description: Defines the a4 parameter of GAL21 potential

[Edit on GitHub]

AH

Type: real[2]
Default: [kcalmol]
Usage: AH {real} {real}

Description: Defines the AH parameter of GAL21 potential

[Edit on GitHub]

ATOMS

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

Description: Defines the atomic kind involved in the nonbond potential

[Edit on GitHub]

B

Type: real[2]
Default: [angstrom^-1]
Usage: B {real} {real}

Description: Defines the B parameter of GAL21 potential

[Edit on GitHub]

BH

Type: real[2]
Default: [angstrom^-1]
Usage: BH {real} {real}

Description: Defines the BH parameter of GAL21 potential

[Edit on GitHub]

BXY

Type: real[2]
Default: [angstrom^-2]
Usage: bxy {real} {real}

Description: Defines the b perpendicular parameter of GAL21 potential

[Edit on GitHub]

BZ

Type: real[2]
Default: [angstrom^-2]
Usage: bz {real} {real}

Description: Defines the b parallel parameter of GAL21 potential

[Edit on GitHub]

C

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

Description: Defines the C parameter of GAL21 potential

[Edit on GitHub]

EPSILON

Type: real[3]
Default: [kcalmol]
Usage: epsilon {real} {real} {real}

Description: Defines the epsilon parameter of GAL21 potential

[Edit on GitHub]

FIT_EXPRESS

Type: logical
Default: F
Lone keyword: T
Usage: Fit_express TRUE

Description: Demands the particular output needed to a least square fit

[Edit on GitHub]

METALS

Type: string[2]
Usage: METALS {KIND1} {KIND2} ..

Description: Defines the two atomic kinds to be considered as part of the metallic phase in the system

[Edit on GitHub]

R

Type: real[2]
Default: [angstrom]
Usage: r {real} {real}

Description: Defines the R_0 parameters of GAL21 potential for the two METALS. This is the only parameter that is shared between the two section of the forcefield in the case of two metals (alloy). If one metal only is present, a second number should be given but won’t be read

[Edit on GitHub]

RCUT

Type: real
Default: 3.20000000E+000 [angstrom]
Usage: RCUT {real}

Description: Defines the cutoff parameter of GAL21 potential

[Edit on GitHub]