MacroModel Reference Manual - ISP

Appendix C: Atom and Bond TypesTable C.2. Atom types and equivalents. (Continued)EquivalenciesNo. Symbol DescriptionMM2/MM3 Charmm Amber36 NH United atom NH + - sp 237 NI United atom NH + 2 - sp 2 NC2E38 NM N – - sp 339 NP N – - sp 240 N0 Any nitrogen41 H1 H-Electroneut(e.g., C,S) 5, 44 HA HC, HS42 H2 H-O (Neutral) 21, 24 H,HC HO43 H3 H-N (Neutral) 23, 28 H,HC H, H244 H4 H + (Cation) 48 MM3(none inMM2)H345 H5 H – (Anion)...48 H0 Any hydrogen49 S1 Sulfur 15,17,18 S S, SH50 SA United atom SH SH1E51 SM S – (thiolate anion)52 S0 Any Sulfur S53 P3 Phosphorus, trivalent 25 P54 B2 Boron - sp 2 2655 B3 Boron - sp 3 2756 F0 Fluorine 1157 Cl Chlorine 1258 Br Bromine 1359 I0 Iodine 1460 Si Silicon 1961 Du Dummy atom for FEP184MacroModel 9.7 Reference Manual