| Back to the main page of this manual | Input reference of CP2K version 5.1 (Revision svn:18091) |
| BONDLENGTH_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: 24.10.2017) |