READ ME File For 'ESI Part 1 and Part 2 supporting a publication "Protein–ligand free energies of binding from full
-protein DFT calculations: convergence and choice of exchange–correlation functional". '

Dataset DOI: 10.5258/SOTON/D2689

Date that the file was created: June, 2023

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GENERAL INFORMATION
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ReadMe Author: Lennart Gundelach, University of Southampton 


Date of data collection: ADD IN COLLECTION DATES


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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: CC-BY

Recommended citation for the data:

This dataset supports the publication:
https://doi.org/10.1039/D1CP00206F
"Protein-ligand free energies of binding from full-protein DFT calculations: 
convergence and choice of exchange-correlation functional" . 
by Lennart Gundelach, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris
Phys. Chem. Chem. Phys., 2021,23, 9381-9393



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DATA & FILE OVERVIEW
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This dataset contains:

Part 1
Contains input files and outflies files and DS store information.

Input and output files for GFN2-XTB calculations in XTB program


Part 2
Contains input files and outflies files as well as sample submissions and DS store information.

Input and output files for GFN2-XTB calculations in XTB program

-sample_submissions  # sample submission scripts with XTB execution line
 -subscript_xtb_ligand/host/complex.slurm

-inputs # input xyz coordinate files for 100 snapshots, ligand set B
 -LigandName
  -complex #filename convention: complex/host/ligand_SnapshotNumber.xyz
  -host
  -ligand  

-outputs # output files from GFN2-XTB runs in XTB
 -LigandName
  -all output files # naming convention: complex/host/ligand_SnapshotNumber.xyz.out