% GBVI parameters for AM1-BCC charges. % From Labute. J. Comput. Chem. 29:1693, 2008. % http://dx.doi.org/10.1002/jcc.20933 % atomtype radius (A) gamma (kcal/mol) HN 1.25 1.0461 HO 1.00 2.2465 HP 1.00 1.4322 HS 1.25 0.8739 HC 1.25 0.2437 C(pi) 2.00 -0.1199 C 1.80 -0.2863 N(pi) 1.65 -0.6263 N 1.65 -4.0443 O(pi) 1.40 5.0707 O 1.35 0.6859 P 2.15 -4.1181 S 1.95 -1.0215 F 1.50 1.9309 Cl 1.80 0.0131 Br 2.40 -1.1648 I 2.60 0.0869