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Calculation of the extension, R for external force, K=8 from free energy results (F ) obtained by HSMC for K=7 and K=9 using the derivative, eq 22*
| F(K=7) (kcal/mol) | F(K=9) (kcal/mol) | -ΔF/ΔK (Å) | [R(K=9)+R(K=7)]/2 (Å) | R(K=8) (Å) |
|---|---|---|---|---|
| −387.5 (4) | −457.7 (4) | 35.1 (4) | 34.96 (3) | 34.98 (3) |
K is given in kcal/(mol·Å). The free energy values were obtained from samples of 200 configurations. The statistical error is defined in the caption of Table 2.
