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RMS deviations of the B97D/6-31++G(d,p)/AMOEBA optimized peptide chains compared to structures optimized at the B97D/6-31++G(d,p) or AMOEBA level of theory.
| Chain | region | num. atoms | RMSD QM (Å) | RMSD MM (Å) |
|---|---|---|---|---|
| DA | {QM,PB,BA,MM} | 112 | 0.206 | 0.144 |
| {QM} | 44 | 0.110 | 0.114 | |
| {PB,BA} | 16 | 0.125 | 0.076 | |
| {MM} | 52 | 0.277 | 0.178 | |
| DP | {QM,PB,BA,MM} | 230 | 0.110 | 0.110 |
| {QM} | 86 | 0.079 | 0.109 | |
| {PB,BA} | 16 | 0.114 | 0.078 | |
| {MM} | 128 | 0.125 | 0.115 | |
