Supporting Data For Thesis Titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations"

This dataset contains input files and scripts for simulation and analysis, as would be needed to reproduce the results presented in the thesis titled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations", by Marley Samways. Some of these data are already referenced in the following publications: - M. L. Samways, H. E. Bruce Macdonald and J. W. Essex, J. Chem. Inf. Model., 2020, 60, 4436-4441 - M. L. Samways, R. D. Taylor, H. E. Bruce Macdonald and J. W. Essex, Chem. Soc. Rev., 2021, 50, 9104-9120 - J. L. Thomaston, M. L. Samways, A. Konstantinidi, C. Ma, Y. Hu, H. E. Bruce Macdonald, J. Wang, J. W. Essex, W. F. DeGrado and A. Kolocouris, Biochemistry, 2021, 60, 2471-2482