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

Dataset DOI: 10.5258/SOTON/D2025

ReadMe Author: Marley Samways, University of Southampton ORCID ID

This dataset supports the thesis entitled "Development and Application of Grand Canonical Methods for Molecular Dynamics Simulations"
AWARDED BY: Univeristy of Southampton
DATE OF AWARD: 2021

DESCRIPTION OF THE DATA
These files contain input data required to reproduce the data presented in this thesis, as the actual data itself would exceed the memory limit.
Scripts are also provided to run the simulations, and to run the analyses presented in the thesis.
In order to run these scripts, a number of pieces of software would be required, primarily the grand Python module - the other requirements can be installed as the dependencies of grand, as described at https://github.com/essex-lab/grand .

This dataset contains:
- Directories containing the different versions of the grand software used throughout this work.
- Directories corresponding to the data and scripts used in each chapter, labelled accordingly
- The data directories each contain README files describing how to reproduce the relevant data.


Date of data collection: September 2017 - November 2021

Licence:
CC BY

Related projects/Funders:
EPSRC-funded CDT in Next Generation Computational Modelling, under grant EP/L015382/1

Related publication:
- 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


Date that the file was created: November 2021

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