This repository contains the code required to reproduce the results of [Crystal size, shape, and conformational changes drive both the disappearance and reappearance of ritonavir polymorphs in the mill, published in https://www.pnas.org/doi/abs/10.1073/pnas.2319127121]

PEC-particle-energy-calculator is a Python code to calculate the energy of an ideal nanosized particle given a crystal structure, a lattice energy, and attachment energies for relevant hkl planes.

population_balance_modelling_code is a Matlab code to reproduce the Population Balance Equation Modelling results presented in the paper.

We kindly ask you to please cite our paper if you use any part of this repository: https://www.pnas.org/doi/abs/10.1073/pnas.2319127121

Sacchi, P.; Wright, S. E.; Neoptolemou, P.; Lampronti, G. I.; Rajagopalan, A. K.; Kras, W.; Evans, C. L.; Hodgkinson, P.; Cruz-Cabeza, A. J. Crystal Size, Shape, and Conformational Changes Drive Both the Disappearance and Reappearance of Ritonavir Polymorphs in the Mill. Proc. Natl. Acad. Sci. 2024, 121 (15), e2319127121. https://doi.org/10.1073/pnas.2319127121.