RDF

Radial distribution settings [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• HE_HE

• MAXR

• NBIN

• SOLUTE_HE

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T

Description: Whether or not to actually calculate this property [Edit on GitHub]

HE_HE

Type: logical
Default: F
Lone keyword: T

Description: Whether or not to calculate He-He RDFs [Edit on GitHub]

MAXR

Type: real
Default: [angstrom]

Description: Maximum RDF range, defaults to unit cell size [Edit on GitHub]

NBIN

Type: integer
Default: 250

Description: Number of bins [Edit on GitHub]

SOLUTE_HE

Type: logical
Default: T
Lone keyword: T

Description: Whether or not to calculate solute-He RDFs (if solute is present) [Edit on GitHub]