Section GENERATE

• Setup of keywords controlling the generation of the connectivity

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / TOPOLOGY / GENERATE

• This section can be repeated.

• Subsections

  • ANGLE
  • BOND
  • IMPROPER
  • ISOLATED_ATOMS
  • NEIGHBOR_LISTS
  • PRINT
  • TORSION

• Keywords

  • BONDLENGTH_MAX
  • BONDLENGTH_MIN
  • BONDPARM
  • BONDPARM_FACTOR
  • CREATE_MOLECULES
  • REORDER

• Keyword descriptions

  BONDLENGTH_MAX
  	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
  	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
  	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: COVALENT Without description, yet. VDW Without description, yet.

  BONDPARM_FACTOR
  	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
  	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
  	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.