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Water Models<br />
– Parameters for simple water models <br />
• rigid models: no vibra4onal (solvent) spectra <br />
• water dimer: e.g. <br />
4-‐site model: 10 distances (3• 3 between the centers (H,H,M) <br />
+ O-‐O L-‐J interac4on) <br />
– Problems of simple water models <br />
• e.g. for systems with strong electric fields arising from ions. <br />
• inclusion of polariza4on effects necessary <br />
Table: A. Leach Molecular Modeling: Principles and Applica:ons, Pearson 2001.
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