Section TORSION

• Specifies the torsion potential of the MM system.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / TORSION

• This section can be repeated.

• Subsections

  • none

• Keywords

  • ATOMS
  • K
  • KIND
  • M
  • PHI0

• Keyword descriptions

  ATOMS
  	ATOMS {Word} {Word} {Word} {Word}
  	Defines the atomic kinds involved in the tors.
  	This keyword cannot be repeated and it expects precisely 4 words.

  K
  	K {Real}
  	Defines the force constant of the potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [hartree]

  KIND
  	KIND {Keyword}
  	Define the kind of torsion potential
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CHARMM
  	List of valid keywords: AMBER Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]] CHARMM Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]] G87 Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]] G96 Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]] OPLS Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]

  M
  	M {Integer}
  	Defines the multiplicity of the potential.
  	This keyword cannot be repeated and it expects precisely one integer.

  PHI0
  	PHI0 {Real}
  	Defines the phase of the potential.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [rad]