The CP2K project : input section BOND

Section BOND

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

Specifies the bond potential. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

ATOMS
ATOMS {KIND1} {KIND2}
Defines the atomic kinds involved in the bond.
This required keyword expects precisely 2 words
KIND
KIND HARMONIC
Define the kind of Bondpotential.
This optional keyword expects a keyword. Default value: CHARMM
valid keywords:
  • HARMONIC: Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2
  • CHARMM: Functional Form (CHARMM|AMBER): K*(R-R0)^2
  • AMBER: Functional Form (CHARMM|AMBER): K*(R-R0)^2
  • G87: Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2
  • G96: Functional Form (G96): 1/4*K*(R-R0)^2
  • QUARTIC: Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2
  • MORSE: Functional Form (Morse): K1*[(1-exp(-K2*(R-R0)))**2-1])
  • CUBIC: Functional Form (Cubic): K*(R-R0)**2*(1+cs*(R-R0)+7/12*(cs**2*(R-R0)**2))
K
K {real}
Defines the force constant of the potential. For QUARTIC potentials three numbers are expected.
This required keyword expects a list of reals. Default unit: [bohr^-2hartree].
CS
CS {real}
Defines the cubic stretch term.
This optional keyword expects a real. Default unit: [bohr^-1], default value: 0.0000000000000000E+00 bohr^-1
R0
R0 {real}
Defines the equilibrium distance.
This required keyword expects a real. Default unit: [bohr].


Back to the CP2K homepage or the latest version of this manual