. Author manuscript; available in PMC: 2014 Jan 24.

Published in final edited form as: J Phys Chem B. 2013 Jan 10;117(3):750–762. doi: 10.1021/jp3080578

Table 2.

Free energy and entropy results for the alanine dipeptide in units of kcal/mol. The uncertainty corresponds to the standard error of the mean. Entropies ere computed using TS_{Ω_i} = Ē_{Ω_i}+K-G_{Ω_i} with K = [3N − 6]/[2β] = 15/β.

	Ω_c₇_eq	Ω_c₇_ax	Δ_{Ω_c7ax→Ω_c7eq}
G	−24.11±0.04	−21.21±0.03	−2.90±0.05
G^†	−24.19±0.05	−21.34±0.045	−2.85±0.07
Ē	−33.81±0.02	−32.12±0.02	−1.69±0.03
TS	−0.76±0.05	−1.96±0.04	1.20±0.06
TS^‡	−1.43	−1.98	0.55
TS^§			1.10±0.03

^†

Computed by switching off the force field after system was restrained at ν = 12.5ps⁻¹ (see text).

^‡

Computed from Normal Mode Analysis.

^§

Computed from the approximation in Eq. (15).