RDF

Radial distribution settings [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• HE_HE

• MAXR

• NBIN

• SOLUTE_HE

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

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

HE_HE: logical = F

Lone keyword: T

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

MAXR: real = [angstrom]

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

NBIN: integer = 250

Number of bins [Edit on GitHub]

SOLUTE_HE: logical = T

Lone keyword: T

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