this is for holding javascript data
Jan Jensen edited subsection_Interpolation_and_data_files__.tex
almost 9 years ago
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\subsection{Interpolation and data files}
Several structures failed in the optimization stage or had to be discarded due to orbital overlap in the NMR calculation. The nuclear shielding tensor values for the missing structures needed to be interpolated. For amino acids with $0$-$1$ side chain angles cubic interpolation was used and for $2$-$4$ side chain angles nearest neighbour interpolation. For amino acids with $0$ side chain angles, the data was interpolated to a grid with $1\deg$ grid spacing, $1$ side chain angles was to a grid of $5\deg$ and the rest of the amino acids $20^\circ$. The interpolation was done with the Python package SciPy\cite{scipy}. The grids were saved in the $.npy$ compressed file format from the Numpy Python package. In the compressed state on the hard disk the data size is $\sim 16$ GB and when loaded in to random access memory(RAM) $\sim 32$ GB.
