| Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
| ATOMS {KIND1} {KIND2} {KIND3} | |
| Defines the atomic kinds involved in the bend. | |
| This required keyword cannot be repeated and it expects precisely 3 words. |
| CB {REAL} | |
| Defines the the cubic force constant of the bend | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [rad^-1] |
| K {REAL} | |
| Defines the force constant of the potential | |
| This required keyword cannot be repeated and it expects precisely one real. | |
| Default unit: [rad^-2hartree] |
| KBS12 {REAL} | |
| Mixed bend stretch parameter | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [rad^-1bohr^-1hartree] |
| KBS32 {REAL} | |
| Mixed bend stretch parameter | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [rad^-1bohr^-1hartree] |
| KIND HARMONIC | |
| Define the kind of bend potential | |
| This optional keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: CHARMM | |
List of valid keywords:
|
| KSS {REAL} | |
| Mixed bend stretch parameter | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [bohr^-2hartree] |
| R012 {REAL} | |
| Mixed bend stretch parameter | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [bohr] |
| R032 {REAL} | |
| Mixed bend stretch parameter | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [bohr] |
| THETA0 {REAL} | |
| Defines the equilibrium angle. | |
| This required keyword cannot be repeated and it expects precisely one real. | |
| Default unit: [rad] |
| Back to the main page of this manual or the CP2K home page | (Last update: 30.1.2012) |