| Back to the main page of this manual | Input reference of CP2K version 2.6.2 (Revision svn:15893) |
| ATOMS {Word} {Word} {Word} | |
| Defines the atomic kinds involved in the bend. | |
| This keyword cannot be repeated and it expects precisely 3 words. |
| CB {Real} | |
| Defines the the cubic force constant of the bend | |
| This 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 keyword cannot be repeated and it expects precisely one real. | |
| Default unit: [rad^-2*hartree] |
| KBS12 {Real} | |
| Mixed bend stretch parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [rad^-1*bohr^-1*hartree] |
| KBS32 {Real} | |
| Mixed bend stretch parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [rad^-1*bohr^-1*hartree] |
| KIND {Keyword} | |
| Define the kind of bend potential | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: CHARMM | |
List of valid keywords:
|
| KSS {Real} | |
| Mixed bend stretch parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 | |
| Default unit: [bohr^-2*hartree] |
| R012 {Real} | |
| Mixed bend stretch parameter | |
| This 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 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 keyword cannot be repeated and it expects precisely one real. | |
| Default unit: [rad] |
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