Generating and refining maps of orientational interaction potentials

Molecular dynamics simulations are fundamental tools for understanding the behavior of molecular systems, but their accuracy and efficiency are often limited by methods and tools that they are generated by. This thesis explores the development and refinement of orientational interaction potential maps as an effective approach to simplify and accelerate simulations of complex molecules. Using the HEALPix framework to discretize orientational space and map the interactions and spherical harmonics to represent continuous potential fields as a function, we construct detailed interaction maps that capture essential features of the original map. The SHIM Builder tool was also developed to generate these maps based on high-level quantum chemical calculations (HF/6-31G*) and to correct numerical artifacts arising from quantum calculations we proposed an averaging method. We proposed methods to improve map quality, including finding artifacts and fixing them and generating appropriate spherical harmonic coefficients to build maps faster and less expensive. The resulting orientational potentials enable faster simulations of larger molecular systems in shorter times and faster paces, providing a promising window for advancing computational chemistry techniques in 3d mapping of directional interactions.