IMPROPER

Section can be repeated.

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

Keywords

• ATOMS

• K

• KIND

• PHI0

Keyword descriptions

ATOMS: string[4]

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

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

K: real = [rad^-2*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): K * [ PHI - PHI0 ]**2

• G87 Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2

• G96 Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2

• HARMONIC Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2

Define the kind of improper torsion potential [Edit on GitHub]

PHI0: real = [rad]

Usage: PHI0 {real}

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