Breakdown of the various steps in the FEP/MD
| Free energy | 1a | 1b | 2a | 2b | 2c | 2d | Total |
| (Dihedral) | (Hydrogen) | (Repulsion) | (Dispersion) | (Electrostatics) | (Dihedral) | ||
| ΔGoi | 3.92 | −3.87 | 39.4 | −56.8 | −22.7 | 5.94 | −38.0 |
| ΔGoo | 3.99 | −3.07 | 42.8 | −55.6 | −22.7 | 5.95 | −32.6 |
| ΔΔG | 0.07 | −0.76 | −3.40 | −1.20 | 0.00 | 0.01 | −5.3 |
| Free energy | 1a | 1b | 2a | 2b | 2c | 2d | Total |
| (Dihedral) | (Hydrogen) | (Repulsion) | (Dispersion) | (Electrostatics) | (Dihedral) | ||
| Δ | 3.92 | −3.87 | 39.4 | −56.8 | −22.7 | 5.94 | −38.0 |
| Δ | 3.99 | −3.07 | 42.8 | −55.6 | −22.7 | 5.95 | −32.6 |
| ΔΔ | 0.07 | −0.76 | −3.40 | −1.20 | 0.00 | 0.01 | −5.3 |
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