Masses

masses sets the masses for all the n_species atomic species in the simulation, in units of atomic mass units or Dalton (the mass of a ¹²C atom is 12 u by definition; the average mass of the C isotopes present on Earth is approx. 12.01 u). The order in which the masses are specified must match the order in which the species are specified.

If you don't provide a masses definition, TurboGAP will try to read them from a database of atomic masses, which contains masses for all chemical elements up to 96 electrons. In that case note that your species must follow case sensitivity for elements to be recognized in the database (e.g., for sodium use "Na", not "na" or "NA"). In either case, you can overwritten these values by providing the masses as an atoms array in your XYZ file.

Summary

Summary for masses keyword

Required/optional	Type	Accepted values	Default	See also
Required for MD	Real array with dimension n_species	Any real array with dimension n_species	0. for all species	species, n_species

Example

n_species = 3
species = H C O
masses = 1.01 12.01 16.00