GENERATE

Section can be repeated.

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

Subsections

Keywords

Keyword descriptions

BONDLENGTH_MAX

Type: real
Default: 3.00000000E+000 [angstrom]
Usage: BONDLENGTH_MAX

Description: Maximum distance to generate neighbor lists to build connectivity

[Edit on GitHub]

BONDLENGTH_MIN

Type: real
Default: 1.00000000E-002 [angstrom]
Usage: BONDLENGTH_MIN

Description: Minimum distance to generate neighbor lists to build connectivity

[Edit on GitHub]

BONDPARM

Type: enum
Default: COVALENT
Usage: BONDPARM (COVALENT||VDW)

Description: 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

Valid values:

  • COVALENT

  • VDW

[Edit on GitHub]

BONDPARM_FACTOR

Type: real
Default: 1.10000000E+000
Usage: bondparm_factor {real}

Description: 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

Type: logical
Default: F
Lone keyword: T
Usage: CREATE_MOLECULES

Description: 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

Type: logical
Default: F
Lone keyword: T
Usage: REORDER

Description: Reorder a list of atomic coordinates into order so it can be packed correctly.

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