qr-tests-p26

The P26 dataset is taken from: "Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field"

Phys. Chem. Chem. Phys., 2008,10, 2747-2757

DOI: 10.1039/B719294K

The reference structures were taken from:

http://www.begdb.com/index.php?action=oneDataset&id=9&state=show&order=ASC&by=name_m&method=

Optimization level: MP2/cc-pVTZ (RI (Resolution of Identity approximation))

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
00_original_pdb		00_original_pdb
01_reordered_box		01_reordered_box
01a_fixHXT		01a_fixHXT
01b_fixSplit		01b_fixSplit
01c_fixOXT		01c_fixOXT
01d_fixSplit_GFA		01d_fixSplit_GFA
02_mtz		02_mtz
03_perturbed		03_perturbed
04_results		04_results
README.md		README.md
run_analyze.dat		run_analyze.dat
run_analyze.py		run_analyze.py
run_check_split.py		run_check_split.py
run_compute_fobs.py		run_compute_fobs.py
run_hxt.py		run_hxt.py
run_perturb.py		run_perturb.py
run_reorder_box.py		run_reorder_box.py
run_strategies.py		run_strategies.py

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