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

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HE_HE

Type: logical
Default: F
Lone keyword: T

Description: Whether or not to calculate He-He RDFs

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MAXR

Type: real
Default: [angstrom]

Description: Maximum RDF range, defaults to unit cell size

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NBIN

Type: integer
Default: 250

Description: Number of bins

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SOLUTE_HE

Type: logical
Default: T
Lone keyword: T

Description: Whether or not to calculate solute-He RDFs (if solute is present)

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