GENERATE

Section can be repeated.

Setup of keywords controlling the generation of the connectivity [Edit on GitHub]

Keywords

Keyword descriptions

BONDLENGTH_MAX: real = 3.00000000E+000

Usage: BONDLENGTH_MAX

Maximum distance to generate neighbor lists to build connectivity [Edit on GitHub]

BONDLENGTH_MIN: real = 1.00000000E-002

Usage: BONDLENGTH_MIN

Minimum distance to generate neighbor lists to build connectivity [Edit on GitHub]

BONDPARM: enum = COVALENT

Usage: BONDPARM (COVALENT||VDW)

Valid values:

  • 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 [Edit on GitHub]

BONDPARM_FACTOR: real = 1.10000000E+000

Usage: bondparm_factor {real}

Used in conjunction with BONDPARM to help determine wheather there is bonding between two atoms based on a distance criteria. [Edit on GitHub]

CREATE_MOLECULES: logical = F

Lone keyword: T

Usage: CREATE_MOLECULES

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. [Edit on GitHub]

REORDER: logical = F

Lone keyword: T

Usage: REORDER

Reorder a list of atomic coordinates into order so it can be packed correctly. [Edit on GitHub]