| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
MM /
FORCEFIELD /
BENDATOMS {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+000 |
|
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+000 |
|
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+000 |
|
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+000 |
|
Default unit:
[bohr^-2*hartree]
|
LEGENDRE {Real} ... |
|
| 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. | |
| This keyword cannot be repeated and it expects a list of reals. | |
Default value:
0.00000000E+000 |
|
Default unit:
[hartree]
|
R012 {Real} |
|
| Mixed bend stretch parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[bohr]
|
R032 {Real} |
|
| Mixed bend stretch parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[bohr]
|
THETA0 {Real} |
|
| Defines the equilibrium angle. | |
| This 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: 22.7.2023) |