TORSION

Section can be repeated.

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

Keywords

• ATOMS

• K

• KIND

• M

• PHI0

Keyword descriptions

ATOMS

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

Description: Defines the atomic kinds involved in the tors.

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K

Type: real
Default: [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 torsion potential

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]]

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M

Type: integer
Usage: M {integer}

Description: Defines the multiplicity of the potential.

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PHI0

Type: real
Default: 0.00000000E+000 [rad]
Usage: PHI0 {real}

Description: Defines the phase of the potential.

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