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. 2011 Mar 4;7(4):890–897. doi: 10.1021/ct100605v

Figure 1.

Figure 1

(a) Scheme representing the different conformations of cyclohexane. (b) The chair-to-chair interconversion was monitored during the simulations using a ε coordinate defined in the text. The A-AIMD simulation is shown in red (dotted line), and conventional AIMD in black (solid line), (4e + 05 frames = ∼40 ps). (c) Constrained MD was used to calculate a reference PMF and to obtain the theoretical relative free energy of the twist−boat conformation with BLYP. (d) The A-AIMD estimate for the relative free energy of the twist−boat conformation converges toward the expected value.