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

Type: string[4]
Usage: ATOMS {KIND1} {KIND2} {KIND3} {KIND4}

Description: Defines the atomic kinds involved in the improper tors.

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K

Type: real
Default: [rad^-2*hartree]
Usage: K {real}

Description: Defines the force constant of the potential

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KIND

Type: enum
Default: CHARMM
Usage: KIND CHARMM

Description: Define the kind of improper torsion potential

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

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PHI0

Type: real
Default: [rad]
Usage: PHI0 {real}

Description: Defines the phase of the potential.

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