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Water Models<br />
– Water models differ by <br />
• number of points used to define the model <br />
• rigid or flexible structure <br />
• with or without polariza4on effects <br />
– simple water models <br />
• water molecules are maintained rigid <br />
• interac4on is described by pairwise <br />
coulombic (electrosta4c) and Lennard-‐Jones (van-‐der-‐Waals) expressions <br />
• 3 to 6 interac4on sites for electrosta4c interac4ons <br />
• van-‐der-‐Waals interac4on is calculated with a single interac4on point per <br />
molecule centered on the oxygen (no vdW-‐interac4on with hydrogens) <br />
3-‐site model: <br />
• charge on each atom <br />
• L-‐J parameter on O <br />
TIP3P <br />
4-‐site model: <br />
• charge on O displaced <br />
on a dummy atom M <br />
hbp://en.wikipedia.org/wiki/Water_model
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