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Research and development code for QM calculations on nucleic acids.

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NucleicAcidsQM

Research and development code for MM and QM modelling on nucleic acids.

(1) Run main.R
a) DNA model generation according to sequence.txt.
b) Molecular mechanics (MM) and semi-quantum mechanical (QM) optimization.
c) Single point calculation and Curves+ calculation for electronic and geometric features.
d) Summary of features are put at ./data directory.

(2) Run compile_data.R
Extract and complie features obtained from the above calculation.
Obtained datas are put at ./compiled_data directory.

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Research and development code for QM calculations on nucleic acids.

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