Section GAL21

• Implementation of the GAL21 forcefield, see associated paper

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED / GAL21

• This section can be repeated.

• This section cites the following reference: [Clabaut2021]

• Subsections

  • GCN

• Keywords

  • A
  • A1
  • A2
  • A3
  • A4
  • AH
  • ATOMS
  • B
  • BH
  • BXY
  • BZ
  • C
  • EPSILON
  • FIT_EXPRESS
  • METALS
  • R
  • RCUT

• Keyword descriptions

  A
  	A {Real} {Real}
  	Defines the A parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [kcalmol]

  A1
  	A1 {Real} {Real} {Real}
  	Defines the a1 parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [kcalmol]

  A2
  	A2 {Real} {Real} {Real}
  	Defines the a2 parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [kcalmol]

  A3
  	A3 {Real} {Real} {Real}
  	Defines the a3 parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [kcalmol]

  A4
  	A4 {Real} {Real} {Real}
  	Defines the a4 parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [kcalmol]

  AH
  	AH {Real} {Real}
  	Defines the AH parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [kcalmol]

  ATOMS
  	ATOMS {Word} {Word}
  	Defines the atomic kind involved in the nonbond potential
  	This keyword cannot be repeated and it expects precisely 2 words.

  B
  	B {Real} {Real}
  	Defines the B parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom^-1]

  BH
  	BH {Real} {Real}
  	Defines the BH parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom^-1]

  BXY
  	BXY {Real} {Real}
  	Defines the b perpendicular parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom^-2]

  BZ
  	BZ {Real} {Real}
  	Defines the b parallel parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom^-2]

  C
  	C {Real}
  	Defines the C parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^6*kcalmol]

  EPSILON
  	EPSILON {Real} {Real} {Real}
  	Defines the epsilon parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [kcalmol]

  FIT_EXPRESS
  	FIT_EXPRESS {Logical}
  	Demands the particular output needed to a least square fit
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  METALS
  	METALS {Word} {Word}
  	Defines the two atomic kinds to be considered as part of the metallic phase in the system
  	This keyword cannot be repeated and it expects precisely 2 words.

  R
  	R {Real} {Real}
  	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
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]

  RCUT
  	RCUT {Real}
  	Defines the cutoff parameter of GAL21 potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.20000000E+000
  	Default unit: [angstrom]