UB

Specifies the Urey-Bradley potential between the external atoms defining the angle [Edit on GitHub]

Keywords

Keyword descriptions

CS: real = 0.00000000E+000 [bohr^-1]

Usage: CS {real}

Defines the cubic stretch term. [Edit on GitHub]

K: real = [internal_cp2k]

Usage: K {real}

Defines the force constant of the potential. For MORSE potentials 2 numbers are expected. For QUARTIC potentials 3 numbers are expected. [Edit on GitHub]

KIND: enum = CHARMM

Usage: KIND HARMONIC

Valid values:

  • HARMONIC Functional Form (HARMONIC|G87): 1/2K(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): 1/2K(R-R0)^2

  • G96 Functional Form (G96): 1/4K(R^2-R0^2)^2

  • QUARTIC Functional Form (QUARTIC): (1/2K1+[1/3K2+1/4K3|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))

  • FUES Functional Form (FUES): 1/2KR0^2*(1+R0/R*(R0/R-2))

Define the kind of Urey-Bradleypotential. [Edit on GitHub]

R0: real = [bohr]

Usage: R0 {real}

Defines the equilibrium distance. [Edit on GitHub]