IMPROPER

Section can be repeated.

Section used to add/remove improper in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• ATOMS

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: ADD
Usage: &IMPROPER (ADD|REMOVE)

Description: controls the activation of the bond

Valid values:

• ADD

• REMOVE

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ATOMS

Type: integer[4]
Repeatable: yes
Usage: ATOMS {integer} {integer} {integer} {integer}

Description: Specifies two atomic index united by a covalent bond

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