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update docs
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docs/source/user_guide/benchmarks/supramolecular.rst

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@@ -16,23 +16,12 @@ charged with charges +1 (TYK2) and -2 (FXa).
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Metrics
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Interaction energy error (all complexes)
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Interaction energy error
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For each complex, the interaction energy is calculated by taking the difference in energy
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between the host-guest complex and the sum of the individual host and guest energies. This is
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compared to the reference interaction energy, calculated in the same way.
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Interaction energy error (charged complexes)
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For each charged complex, the interaction energy is calculated by taking the difference in energy
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between the host-guest complex and the sum of the individual host and guest energies. This is
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compared to the reference interaction energy, calculated in the same way.
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Interaction energy error (neutral complexes)
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For each neutral complex, the interaction energy is calculated by taking the difference in energy
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between the host-guest complex and the sum of the individual host and guest energies. This is
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compared to the reference interaction energy, calculated in the same way.
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Computational cost
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