| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
SUBSYS /
TOPOLOGY /
GENERATEBONDLENGTH_MAX {Real} |
|
| Maximum distance to generate neighbor lists to build connectivity | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.00000000E+000 |
|
Default unit:
[angstrom]
|
BONDLENGTH_MIN {Real} |
|
| Minimum distance to generate neighbor lists to build connectivity | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
|
Default unit:
[angstrom]
|
BONDPARM {Keyword} |
|
| Used in conjunction with BONDPARM_FACTOR to help determine wheather there is bonding between two atoms based on a distance criteria. Can use covalent radii information or VDW radii information | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
COVALENT |
|
List of valid keywords:
|
BONDPARM_FACTOR {Real} |
|
| Used in conjunction with BONDPARM to help determine wheather there is bonding between two atoms based on a distance criteria. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.10000000E+000 |
CREATE_MOLECULES {Logical} |
|
| Create molecules names and definition. Can be used to override the molecules specifications of a possible input connectivity or to create molecules specifications for file types as XYZ, missing of molecules definitions. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
REORDER {Logical} |
|
| Reorder a list of atomic coordinates into order so it can be packed correctly. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |