SCREENING_REGION

Atoms belonging to the given contact adjacent to the scattering region. [Edit on GitHub]

Keywords

• LIST

• MOLNAME

Keyword descriptions

LIST

Type: integer[ ]
Repeatable: yes
Usage: LIST {integer} {integer} .. {integer}

Description: Specifies a list of atoms. [Edit on GitHub]

MOLNAME

Type: string[ ]
Repeatable: yes
Usage: MOLNAME WAT MEOH

Description: Specifies a list of named molecular fragments. [Edit on GitHub]