ZMapping Types

ZMapping Types

Table 10.15. Map type keywords

ValueDescription
alphaConvert based on the alpha part of the name only. Leading or trailing numbers and symbols are discarded. The alpha part is assumed to be an element symbol
autoAttempts several of the other conversions of increasing complexity until a match is found
ffSearch through the names of atomtypes in currently-loaded forcefields, assigning elements based on matches found
firstalphaConvert based on the first alpha part of the name only (i.e. until a non-alpha character is found). The alpha part is assumed to be an element symbol
nameThe name is assumed to be an actual element name, and is converted to the relevant element number
numericUse the numeric part of the name as the element number
singlealphaConvert based on the first alphabetic character encountered - useful only when single-character element symbols are likely to be found (e.g. for pure organic CHON systems)

[Note]See Also: