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Section GENERATE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%TOPOLOGY%GENERATE.

Setup of keywords controlling the generation of the connectivity. This section can be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

REORDER
REORDER
Reorder a list of atomic coordinates into order so it can be packed correctly.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
CREATE_MOLECULES
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.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
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 expects a keyword. Default value: COVALENT
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 expects a real. Default value: 1.1000000000000001E+00
BONDLENGTH_MAX
BONDLENGTH_MAX
Maximum distance to generate neighbor lists to build connectivity
This optional keyword expects a real. Default unit: [angstrom], default value: 2.9999999999999996E+00 angstrom
BONDLENGTH_MIN
BONDLENGTH_MIN
Minimum distance to generate neighbor lists to build connectivity
This optional keyword expects a real. Default unit: [angstrom], default value: 1.0000000000000000E-02 angstrom


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