Table 1. Values of Atomic Polarizability Scaling Factors for Small Molecules in the Drude-2013 Force Field.
model compound | atomic polarizability scale factor |
---|---|
alkanes | 1.0 |
aromatics | 0.724 |
heteroaromatics | 0.85 |
alcohols | 0.70 (C), 1.0 (O) |
SWM4-NDP water | 0.724 |
ethers | 0.85 |
thiols | 0.70 |
disulfide | 0.85 |
ethyl methyl sulfide | 0.60 |
amides | 0.70 |