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)]}.

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

• This section can be repeated and cannot be optional.

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

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

  ATOMS
  	ATOMS {KIND1} {KIND2}
  	Defines the atomic kind involved in the nonbond potential
  	This required keyword cannot be repeated and it expects precisely 2 words.

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

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

  BETA
  	BETA {REAL}
  	Defines the width for the Morse part
  	This required 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
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^6K_e]

  D
  	D {REAL}
  	Defines the amplitude for the Morse part
  	This required 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
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom^-1K_e]

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

  RCUT
  	RCUT {REAL}
  	Defines the cutoff parameter of the Buckingham potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+01
  	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
  	This required 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
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]