Section SIEPMANN

• This section specifies the input parameters for the Siepmann-Sprik potential type. Consist of 4 terms: T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6 have to be given via the GENPOT section. The terms T3+T4 are obtained from the SIEPMANN section.

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

• This section can be repeated and cannot be optional.

• This section cites the following reference: [SIEPMANN1995]

• Subsections

  • none

• Keywords

  • ATOMS
  • B
  • BETA
  • D
  • E
  • F
  • RCUT

• 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.

  B
  	B {REAL}
  	Defines the B parameter of Siepmann potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E-01
  	Default unit: [angstrom]

  BETA
  	BETA {REAL}
  	Defines the beta parameter of Siepmann potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+01

  D
  	D {REAL}
  	Defines the D parameter of Siepmann potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.68838800E+00
  	Default unit: [internal_cp2k]

  E
  	E {REAL}
  	Defines the E parameter of Siepmann potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.06902500E+00
  	Default unit: [internal_cp2k]

  F
  	B {REAL}
  	Defines the F parameter of Siepmann potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.33000000E+01

  RCUT
  	RCUT {REAL}
  	Defines the cutoff parameter of Siepmann potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.20000000E+00
  	Default unit: [angstrom]