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 <real>
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 <real>
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 [Edit on GitHub]
Valid values:
COVALENTVDW
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 <LOGICAL>
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 <LOGICAL>
Description: Reorder a list of atomic coordinates into order so it can be packed correctly. [Edit on GitHub]