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. Author manuscript; available in PMC: 2013 Jul 14.
Published in final edited form as: J Phys Chem B. 2009 Jul 23;113(29):9728–9740. doi: 10.1021/jp9020646

FIG. 6.

FIG. 6

Systematic errors in the confinement calculation. On top, confinement free-energy differences determined by calculations using integration time steps of varying sizes (i.e., 2.0, 0.5, and 0.2 fs) for the β-hairpin states bhp1 and bhp2 are shown as a function of kf. The reduction of the time-step size results in non-negligible systematic differences. On bottom, ΔGAB (i.e., ΔGbhp2 − ΔGbhp1) is shown as a function of kf for the same confinement calculations. The free-energy change results are not affected by the systematic errors observed in the confinement simulations (on top).