BEND

Section can be repeated.

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

Subsections

Keywords

Keyword descriptions

ATOMS

Type: string[3]
Usage: ATOMS {KIND1} {KIND2} {KIND3}

Description: Defines the atomic kinds involved in the bend.

[Edit on GitHub]

CB

Type: real
Default: 0.00000000E+000 [rad^-1]
Usage: CB {real}

Description: Defines the the cubic force constant of the bend

[Edit on GitHub]

K

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

Description: Defines the force constant of the potential

[Edit on GitHub]

KBS12

Type: real
Default: 0.00000000E+000 [rad^-1bohr^-1hartree]
Usage: KBS12 {real}

Description: Mixed bend stretch parameter

[Edit on GitHub]

KBS32

Type: real
Default: 0.00000000E+000 [rad^-1bohr^-1hartree]
Usage: KBS32 {real}

Description: Mixed bend stretch parameter

[Edit on GitHub]

KIND

Type: enum
Default: CHARMM
Usage: KIND HARMONIC

Description: Define the kind of bend potential

Valid values:

  • HARMONIC Functional Form (HARMONIC|G87): 1/2K(THETA-THETA0)^2

  • CHARMM Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2

  • AMBER Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2

  • G87 Functional Form (HARMONIC|G87): 1/2K(THETA-THETA0)^2

  • G96 Functional Form (G96): 1/2K(COS(THETA)-THETA0)^2

  • CUBIC Functional Form (CUBIC): K*(THETA-THETA0)2(1+CB(THETA-THETA0))

  • MIXED_BEND_STRETCH Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)2(1+CB(THETA-THETA0))+ KSS*(R12-R012)(R32-R032)+KBS12(R12-R012)(THETA-THETA0)+KBS32(R32-R032)*(THETA-THETA0)

  • MM3 Functional Form (MM3): 1/2K(THETA-THETA0)2(1-0.014(THETA-THETA0)+5.6E-5*(THETA-THETA0)*2 -7.0E-7(THETA-THETA0)*3+9.0E-10(THETA-THETA0)*4)+KBS12(R12-R012)(THETA-THETA0)+ KBS32(R32-R032)*(THETA-THETA0)

  • LEGENDRE Functional Form (LEGENDRE): sum_{i=0}^N c_i*P_i(COS(THETA))

[Edit on GitHub]

KSS

Type: real
Default: 0.00000000E+000 [bohr^-2*hartree]
Usage: KSS {real}

Description: Mixed bend stretch parameter

[Edit on GitHub]

LEGENDRE

Type: real[ ]
Default: 0.00000000E+000 [hartree]
Usage: LEGENDRE {REAL} {REAL} …

Description: Specifies the coefficients for the legendre expansion of the bending potential. ‘THETA0’ and ‘K’ are not used, but need to be specified. Use an arbitrary value.

[Edit on GitHub]

R012

Type: real
Default: 0.00000000E+000 [bohr]
Usage: R012 {real}

Description: Mixed bend stretch parameter

[Edit on GitHub]

R032

Type: real
Default: 0.00000000E+000 [bohr]
Usage: R032 {real}

Description: Mixed bend stretch parameter

[Edit on GitHub]

THETA0

Type: real
Default: [rad]
Usage: THETA0 {real}

Description: Defines the equilibrium angle.

[Edit on GitHub]