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docs/source/user_guide/benchmarks Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -16,23 +16,12 @@ charged with charges +1 (TYK2) and -2 (FXa).
1616Metrics
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1818
19- Interaction energy error (all complexes)
19+ Interaction energy error
2020
2121For each complex, the interaction energy is calculated by taking the difference in energy
2222between the host-guest complex and the sum of the individual host and guest energies. This is
2323compared to the reference interaction energy, calculated in the same way.
2424
25- Interaction energy error (charged complexes)
26-
27- For each charged complex, the interaction energy is calculated by taking the difference in energy
28- between the host-guest complex and the sum of the individual host and guest energies. This is
29- compared to the reference interaction energy, calculated in the same way.
30-
31- Interaction energy error (neutral complexes)
32-
33- For each neutral complex, the interaction energy is calculated by taking the difference in energy
34- between the host-guest complex and the sum of the individual host and guest energies. This is
35- compared to the reference interaction energy, calculated in the same way.
3625
3726Computational cost
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