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.