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Table 2 The parameters of the various water models used in this study, and their physical meaning

From: A new topological descriptor for water network structure

Model \(q/e\) l z \(\theta_{LJ} /\) ° σLJ \(\epsilon_{LJ}/{\text{kJmol}}^{- 1}\) \(n_{atom}\)
TIP3P 0.4170 0.9572 N/A 104.52 3.15061 0.636 4287
TIP4P/Ew 0.5242 0.9572 0.1250 104.52 3.16345 0.681 4254
SPC/E 0.4238 1.0000 N/A 109.47 3.16600 0.890 4287
OPC 0.6971 0.8724 0.1594 103.60 3.16655 0.89036 4302
SW 512
  1. \(\theta_{LJ}\) and \(\epsilon_{LJ}\) are Lennard-Jones parameters for non-bonded interactions. The parameters for the SW potential are found in the main text