Section LENNARD-JONES

• This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / FORCEFIELD / NONBONDED / LENNARD-JONES

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ATOMS
  • EPSILON
  • RCUT
  • RMAX
  • RMIN
  • SIGMA

• Keyword descriptions

  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.

  EPSILON
  	EPSILON {REAL}
  	Defines the EPSILON parameter of the LJ potential
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [K_e]

  RCUT
  	RCUT {REAL}
  	Defines the cutoff parameter of the LJ 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]

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