[R-sig-Geo] Is possible to get a interpolated gradient from kriging interpolation with gstat?
glara63 at gmail.com
Sat Sep 6 19:27:14 CEST 2014
Good day, please apologize the typo.
I am trying to use the gstat package implemented in R, to perform the
interpolation of molecular potential energy surfaces (PES) for a chemical
reaction. This surface is needed to integrate the Newton equations of
motion, and in this way simulate the reaction dynamic. Then, I need to
interpolate the gradient energy at differents non-sampled spatial
coordinate, from a non-grided set of data points. In each data point, I
have a Taylor expansion of the energy until second order, as function of
the spatial coordinates.
I want to use the advantages of the various kriging methods implemented in
the gstat packge and check which scheme is better for the PES
interpolation, but some questions are still unresolved for me:
It is possible to interpolate a N-dimensional surface (with N > 3) with
kriging in gstat?
Is posible to perform the interpolation of a vectorial field (like the
gradient) in gstat?
It is posible to perform the interpolation of a matrix (like the second
derivatives) in gstat?
Like the energy is a scalar field, it is posible to get the gradient energy
from the interpolated energy with kriging in gstat.
Thank you for your time and help!
With best regards,
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