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

From: A new topological descriptor for water network structure

Model

\(q/e\)

l/Ã…

z/Ã…

\(\theta_{LJ} /\) °

σLJ/Å

\(\epsilon_{LJ}/{\text{kJmol}}^{- 1}\)

\(n_{atom}\)

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