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The results of a QHA analysis are stored in a NetCDF file whose main variables are namely:
- time_msd: the times in ps at which the QHA was evaluated,
- omega: the 3N eigen values
defined in equation 4.104,
- dx: a (3N,3N) matrix giving the eigen vectors,
defined in equation 4.105
- mode: the mode index ranging from 1 to 3N,
- lci: the local character indicator defined in equation 4.106,
- gci: the global character indicator defined in equation 4.107,
- at: a
matrix where
is the number of selected frames for the analysis. This matrix stores
the projection of MD trajectory onto normal modes as defined in equation 4.108,
- avgstruct: a (N,3) matrix storing the averaged structure
.
pellegrini eric
2009-10-06