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 and can be optional.

• 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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+00
  	Default unit: [angstrom]

  BONDLENGTH_MIN
  	BONDLENGTH_MIN <REAL>
  	Minimum distance to generate neighbor lists to build connectivity
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02
  	Default unit: [angstrom]

  BONDPARM
  	BONDPARM (COVALENT||VDW)
  	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 optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COVALENT
  	List of valid keywords: COVALENT VDW

  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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.10000000E+00

  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 optional 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 optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.