| ATOMS |
|
| ATOMS {KIND1} {KIND2} {KIND3}
|
| Defines the atomic kinds involved in the bend.
|
| This required keyword expects precisely 3 words |
| KIND |
|
| KIND HARMONIC
|
| Define the kind of bend potential
|
| This optional keyword expects a keyword. Default value: CHARMM
|
| valid keywords: HARMONIC: Functional Form (HARMONIC|G87): 1/2*K*(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): 1/2*K*(THETA-THETA0)^2
G96: Functional Form (G96): 1/2*K*(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)
|
| K |
|
| K {real}
|
| Defines the force constant of the potential
|
| This required keyword expects a real. Default unit: [rad^-2hartree]. |
| CB |
|
| CB {real}
|
| Defines the the cubic force constant of the bend
|
| This optional keyword expects a real. Default unit: [rad^-1], default value: 0.0000000000000000E+00
rad^-1 |
| R012 |
|
| CB {real}
|
| Mixed bend stretch parameter
|
| This optional keyword expects a real. Default unit: [bohr], default value: 0.0000000000000000E+00
bohr |
| R032 |
|
| CB {real}
|
| Mixed bend stretch parameter
|
| This optional keyword expects a real. Default unit: [bohr], default value: 0.0000000000000000E+00
bohr |
| KBS12 |
|
| CB {real}
|
| Mixed bend stretch parameter
|
| This optional keyword expects a real. Default unit: [rad^-1bohr^-1hartree], default value: 0.0000000000000000E+00
rad^-1bohr^-1hartree |
| KBS32 |
|
| CB {real}
|
| Mixed bend stretch parameter
|
| This optional keyword expects a real. Default unit: [rad^-1bohr^-1hartree], default value: 0.0000000000000000E+00
rad^-1bohr^-1hartree |
| KSS |
|
| CB {real}
|
| Mixed bend stretch parameter
|
| This optional keyword expects a real. Default unit: [bohr^-2hartree], default value: 0.0000000000000000E+00
bohr^-2hartree |
| THETA0 |
|
| THETA0 {real}
|
| Defines the equilibrium angle.
|
| This required keyword expects a real. Default unit: [rad]. |