TORSION

Section can be repeated.

Specifies the torsion potential of the MM system. [Edit on GitHub]

Keywords

Keyword descriptions

ATOMS: string[4]

Usage: ATOMS {KIND1} {KIND2} {KIND3} {KIND4}

Defines the atomic kinds involved in the tors. [Edit on GitHub]

K: real = [hartree]

Usage: K {real}

Defines the force constant of the potential [Edit on GitHub]

KIND: enum = CHARMM

Usage: KIND CHARMM

Valid values:

  • 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]]

  • OPLS Functional Form: K / 2 * [ 1 + (-1)^(M-1) * cos[M*PHI]]

Define the kind of torsion potential [Edit on GitHub]

M: integer

Usage: M {integer}

Defines the multiplicity of the potential. [Edit on GitHub]

PHI0: real = 0.00000000E+000 [rad]

Usage: PHI0 {real}

Defines the phase of the potential. [Edit on GitHub]