mjirasek / Ring-Current-Model Public

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This script generates a ring current model (RCM) for the given molecule and calculates the induced magnetic field at a specific atoms. This can be than related to the experimental NMR data to deduce ring current susceptibility in units of nA/T.

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Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
RCM.m		RCM.m
README.md		README.md
README.txt		README.txt
area_finder.m		area_finder.m
example_porphyrin.xyz		example_porphyrin.xyz
example_porphyrin_NMR.csv		example_porphyrin_NMR.csv
example_porphyrin_atom_numbers.csv		example_porphyrin_atom_numbers.csv
example_porphyrin_connectivity.csv		example_porphyrin_connectivity.csv
fit_and_plot.m		fit_and_plot.m
geometry_plot.m		geometry_plot.m
input_buider.m		input_buider.m
output_box.m		output_box.m
run_this_script.m		run_this_script.m
unit3d.m		unit3d.m