. Author manuscript; available in PMC: 2020 May 13.

Published in final edited form as: J Comput Chem. 2010 Jun;31(8):1644–1655. doi: 10.1002/jcc.21448

Table III:

Diagonal elements of Lennard-Jones ϵand σmatrices and dipole-moment magnitudes (|d|) for the 3445 model.^a

Center	ϵ_ii (kcal/mol)	σ_ii ( $\overset{\circ}{A}$ )	\|d\| (Debye)
C1	0.7605	3.3177	1.3749
C2	0.8828	3.2999	3.5494
C3	0.8841	3.2310	5.0297
G1	1.0314	3.3646	5.0022
G2	0.5997	3.2739	4.2264
G3	1.4130	3.5517	1.9564
G4	0.9145	3.2675	3.9706
T1	0.4776	3.3293	3.0199
T2	0.4861	3.8231	1.0442
T3	0.9445	3.3597	5.1738
T4	0.4235	3.2199	4.6354
A1	1.1464	3.4852	5.1121
A2	0.3893	3.3145	2.2106
A3	0.4501	3.4048	3.1879
A4	0.1034	3.3401	2.6731
A5	0.7605	3.2935	1.3658

The names of the dipolar beads are assigned in Figure 5.