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Q-SMAKAS Method Evaluation Molecules

Biotin
The following table shows a small sampling of alternative minimum energy modes for biotin.

Biotin.X.pdb Mode: Canonical Energy: -1113.08822 Hartrees	Biotin.X.619z.pdb Mode: Alternate Energy: -1113.06731 Hartrees	Deforms that minimized to the alternate mode: 1 in MD run: 1500 K (0.15980 RMSD)
	Biotin.X.185z.pdb Mode: Alternate Energy: -1113.07545 Hartrees	Deforms that minimized to the alternate mode: 1 in MD run: 1500 K (0.15980 RMSD)
	Biotin.X.809z.pdb Mode: Alternate Energy: -1113.08047 Hartrees	Deforms that minimized to the alternate mode: 4 in MD run: 1500 K (0.15980 RMSD)
	Biotin.X.953z.pdb Mode: Alternate Energy: -1113.08546 Hartrees	Deforms that minimized to the alternate mode: 1 in MD run: 1500 K (0.15980 RMSD)
	Biotin.X.996z.pdb Mode: Alternate Energy: -1113.09542 Hartrees	Deforms that minimized to the alternate mode: 1 in MD run: 1500 K (0.15980 RMSD)
	Biotin.X.812z.pdb Mode: Alternate Energy: -1113.10043 Hartrees	Deforms that minimized to the alternate mode: 2 in MD run: 1500 K (0.15980 RMSD)
	Biotin.X.989z.pdb Mode: Alternate Energy: -1113.10919 Hartrees	Deforms that minimized to the alternate mode: 3 in MD run: 1500 K (0.15980 RMSD)
Input files: Biotin.X.z.tar.gz [1.4 Mb] 1500 K (0.15980 RMSD) 1000 samples Result files: Biotin.X.results.z.tar.gz [36 Mb]

The following graph shows the energy values of the 792 (out of 1000) successfully energy minimized biotin deforms.

Heptane.X.pdb Mode: Canonical Energy: -272.88977 Hartrees	Heptane.X.253z.pdb Mode: Alternate Energy: -272.87779 Hartrees	Deforms that minimized to the alternate mode: 7 in MD run: 1500 K (0.12856 RMSD)
	Heptane.X.565z.pdb Mode: Alternate Energy: -272.88293 Hartrees	Deforms that minimized to the alternate mode: 16 in MD run: 1500 K (0.12856 RMSD)
	Heptane.X.660z.pdb Mode: Alternate Energy: -272.88597 Hartrees	Deforms that minimized to the alternate mode: 71 in MD run: 1500 K (0.12856 RMSD)
	Heptane.X.951z.pdb Mode: Alternate Energy: -272.88735 Hartrees	Deforms that minimized to the alternate mode: 65 in MD run: 1500 K (0.12856 RMSD)
	Heptane.X.171z.pdb Mode: Alternate Energy: -272.88855 Hartrees	Deforms that minimized to the alternate mode: 134 in MD run: 1500 K (0.12856 RMSD)
Input files: Heptane.X.z.tar.gz [1.1 Mb] 1500 K (0.15980 RMSD) 1000 samples Result files: Heptane.X.results.z.tar.gz [24 Mb]

The following graph shows the energy values of the 946 (out of 1000) successfully energy minimized heptane deforms.

Octane.X.pdb Mode: Canonical Energy: -311.70888 Hartrees	Octane.X.209z.pdb Mode: Alternate Energy: -311.69322 Hartrees	Deforms that minimized to the alternate mode: 1 in MD run: 1500 K (0.14607 RMSD)
	Octane.X.732z.pdb Mode: Alternate Energy: -311.70210 Hartrees	Deforms that minimized to the alternate mode: 4 in MD run: 1500 K (0.14607 RMSD)
	Octane.X.467z.pdb Mode: Alternate Energy: -311.70527 Hartrees	Deforms that minimized to the alternate mode: 25 in MD run: 1500 K (0.14607 RMSD)
	Octane.X.758z.pdb Mode: Alternate Energy: -311.70646 Hartrees	Deforms that minimized to the alternate mode: 27 in MD run: 1500 K (0.14607 RMSD)
	Octane.X.512z.pdb Mode: Alternate Energy: -311.70766 Hartrees	Deforms that minimized to the alternate mode: 80 in MD run: 1500 K (0.14607 RMSD)
Input files: Octane.X.z.tar.gz [1.2 Mb] 1500 K (0.15980 RMSD) 1000 samples Result files: Octane.X.results.z.tar.gz [29 Mb]

The following graph shows the energy values of the 938 (out of 1000) successfully energy minimized octane deforms.