Section BUCKMORSE

• 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[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.  [Edit on GitHub]

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

• This section can be repeated.

• This section cites the following reference: [Yamada2000]

• Subsections

  • none

• Keywords

  • A1
  • A2
  • ATOMS
  • B1
  • B2
  • BETA
  • C
  • D
  • F0
  • R0
  • RCUT
  • RMAX
  • RMIN

• Keyword descriptions

  A1
  	A1 {Real}
  	Defines the A1 parameter of Buckingham+Morse potential  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  A2
  	A2 {Real}
  	Defines the A2 parameter of Buckingham+Morse potential  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

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

  B1
  	B1 {Real}
  	Defines the B1 parameter of Buckingham+Morse potential  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  B2
  	B2 {Real}
  	Defines the B2 parameter of Buckingham+Morse potential  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  BETA
  	BETA {Real}
  	Defines the width for the Morse part  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^-1]

  C
  	C {Real}
  	Defines the C parameter of Buckingham+Morse potential  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^6*K_e]

  D
  	D {Real}
  	Defines the amplitude for the Morse part  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [K_e]

  F0
  	F0 {Real}
  	Defines the f0 parameter of Buckingham+Morse potential  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^-1*K_e]

  R0
  	R0 {Real}
  	Defines the equilibrium distance for the Morse part  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  RCUT
  	RCUT {Real}
  	Defines the cutoff parameter of the Buckingham potential  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+001
  	Default unit: [angstrom]

  RMAX
  	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]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  RMIN
  	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]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]