This is part of the ves module | |
It is only available if you configure PLUMED with ./configure –enable-modules=ves . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list. |
Combining other basis functions types
Here we define both Fourier cosine and sine expansions of order 10, each with 11 basis functions, which are combined. This results in a total number of 21 basis functions as only the constant from is bf_cos is used.
bf_cos: BF_COSINEMINIMUM=-picompulsory keyword The minimum of the interval on which the basis functions are defined.MAXIMUM=+picompulsory keyword The maximum of the interval on which the basis functions are defined.ORDER=10 bf_sin: BF_SINEcompulsory keyword The order of the basis function expansion.MINIMUM=-picompulsory keyword The minimum of the interval on which the basis functions are defined.MAXIMUM=+picompulsory keyword The maximum of the interval on which the basis functions are defined.ORDER=10 bf_comb: BF_COMBINEDcompulsory keyword The order of the basis function expansion.BASIS_FUNCTIONS=bf_cos,bf_sincompulsory keyword Labels of the basis functions that should be combined.
In principle this is the same as using BF_FOURIER with ORDER=10 but with different ordering of the basis functions. Note that the order used in BASIS_FUNCTIONS matters for the ordering of the basis functions, using BASIS_FUNCTIONS=bf_sin,bf_cos would results in a different order of the basis functions. This should be kept in mind when restarting from previous coefficients.
BASIS_FUNCTIONS | Labels of the basis functions that should be combined. Note that the order used matters for the ordering of the basis functions. This needs to be kept in mind when restarting from previous coefficients. |
DEBUG_INFO | ( default=off ) Print out more detailed information about the basis set. Useful for debugging. |