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. 2014 Jan 10;10(2):731–750. doi: 10.1021/ct400974z

Table 1. Gay–Berne Parameters of the Coarse-Grained Particles Defined in the Phenylalanine Dipeptide Model.

index of Gay–Berne site L (Å) D (Å) dw ε0 (kcal/mol) εE (kcal/mol) εS (kcal/mol)
111 2.475 2.475 1.000 0.343 1.000 1.000
122 3.763 2.462 1.202 0.681 1.479 1.437
482 2.475 2.475 1.000 0.343 1.000 1.000
492 2.475 2.475 1.000 0.343 1.000 1.000
862 3.763 2.462 1.202 0.681 1.479 1.437
871 2.475 2.475 1.000 0.343 1.000 1.000