. Author manuscript; available in PMC: 2015 Dec 2.

Published in final edited form as: Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Dec 31;68(6 0 1):061109. doi: 10.1103/PhysRevE.68.061109

TABLE IV.

Listing nine solvent independent parameters. Units of energy is in kcal/mol, and pure entropies are dimensionless. The numbers with three digits represent a typical best-fit solution, which were used to generate Figs. 9–12 and 14. The numbers directly below these are the averages obtained over eight typical simulated annealed fitting solutions, including standard deviations for statistical errors. In addition to these DCM parameters, the specific heat base line was considered solvent independent and was given as: 0.001 33 kcal/(mol K) with average and standard deviation given as 0.0014±0.0001 kcal/(mol K).

aaa

aca

cac

ccc

U_xyz

−4.637

−2.827

−2.339

0.000 ^a

−4.95±0.39

−3.11±0.32

−2.56±0.33

0.000 ^a

γ_xyz

2.000 ^a

2.149

2.760

2.917

2.000 ^a

2.19±0.07

2.81±0.04

2.99±0.12

V_a

δ_a

V_{a}^{'}

δ_{a}^{'}

V_s

δ_s

0.000 ^a

2.656

0.000 ^a

2.000 ^a

1.590

3.614

0.000 ^a

2.56±0.24

0.000 ^a

2.000 ^a

1.57±0.13

3.38±0.15

Arbitrarily fixed parameters.