The CP2K project : input section TORSION

Section TORSION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MM%FORCEFIELD%TORSION.

Specifies the torsion potential of the MM system. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

ATOMS
ATOMS {KIND1} {KIND2} {KIND3} {KIND4}
Defines the atomic kinds involved in the tors.
This required keyword expects precisely 4 words
KIND
KIND CHARMM
Define the kind of torsion potential
This optional keyword expects a keyword. Default value: CHARMM
valid keywords:
  • 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]]
  • AMBER: Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]
K
K {real}
Defines the force constant of the potential
This required keyword expects a real. Default unit: [hartree].
PHI0
PHI0 {real}
Defines the phase of the potential.
This required keyword expects a real. Default unit: [rad].
M
M {integer}
Defines the multiplicity of the potential.
This required keyword expects an integer


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