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Melanie Shebel
Melanie Shebel
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In isolation, enumerating very large conformer databases is meaningless. A better approach would be to sample rigorously but to look carefully at which comfortersconformers are "the same" based on an rmsd cutoff. Also I would be wary of including conformers with too high an energy. So define an energy window, say 10 kcal/mol and a similarity cutoff early.

In isolation, enumerating very large conformer databases is meaningless. A better approach would be to sample rigorously but to look carefully at which comforters are "the same" based on an rmsd cutoff. Also I would be wary of including conformers with too high an energy. So define an energy window, say 10 kcal/mol and a similarity cutoff early.

In isolation, enumerating very large conformer databases is meaningless. A better approach would be to sample rigorously but to look carefully at which conformers are "the same" based on an rmsd cutoff. Also I would be wary of including conformers with too high an energy. So define an energy window, say 10 kcal/mol and a similarity cutoff early.

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user33719
user33719

In isolation, enumerating very large conformer databases is meaningless. A better approach would be to sample rigorously but to look carefully at which comforters are "the same" based on an rmsd cutoff. Also I would be wary of including conformers with too high an energy. So define an energy window, say 10 kcal/mol and a similarity cutoff early.