READ ME File For Dataset supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations".

Dataset DOI: 10.5258/SOTON/D2690

ReadMe Author: Lennart Gundelach, University of Southampton 

This dataset supports the thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations".
AWARDED BY: Univeristy of Southampton
DATE OF AWARD: 2023

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DATA & FILE OVERVIEW
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The data included are the input and output files required to run the computational simulations that are described in my thesis

This data includes folders:  
/Amber20_Inputs: Input files for MM-PBSA/GBS and NMODE calculations for Amber20
/MM-GBSA: MM-GBSA output energies 
/MM-PBSA: MM-PBSA output energies
/Nmode_Energies: Nmode output energies 



Licenses/restrictions placed on the data, or limitations of reuse:CC BY