Table 5. Parameters of Some Water Molecular Modelsa.
model | type | σ [Å] | ε [kJ mol–1] | l1 [Å] | l2 [Å] | q1 [e0] | q2 [e0] | θ [deg] | ϕ [deg] |
---|---|---|---|---|---|---|---|---|---|
SPC | a | 3.166 | 0.65 | 1 | – | 0.41 | –0.82 | 109.47 | – |
SPC/E | a | 3.166 | 0.65 | 1 | – | 0.4238 | –0.8476 | 109.47 | – |
TIP3P | a | 3.15061 | 0.6364 | 0.9572 | – | 0.417 | –0.834 | 104.52 | – |
iAMOEBAb | a | 3.6453 | 0.8235 | 0.9584 | – | 0.29701 | –0.59402 | 106.48 | – |
TIP4P | b | 3.15365 | 0.648 | 0.9572 | 0.15 | 0.52 | –1.04 | 104.52 | 52.26 |
TIP4P-Ew | b | 3.16435 | 0.680946 | 0.9572 | 0.125 | 0.52422 | –1.04844 | 104.52 | 52.26 |
TIP4P/2005 | b | 3.1589 | 0.7749 | 0.9572 | 0.1546 | 0.5564 | –1.1128 | 104.52 | 52.26 |
ST2 | c | 3.1 | 0.31694 | 1 | 0.8 | 0.24357 | –0.24357 | 109.47 | 109.47 |
TIP5P | c | 3.12 | 0.6694 | 0.9572 | 0.7 | 0.241 | –0.241 | 104.52 | 109.47 |
TIP5P-Ew | c | 3.097 | 0.7448 | 0.9572 | 0.7 | 0.241 | –0.241 | 104.52 | 109.47 |
Data collected from ref (37).
iAMOEBA is a polarizable water model.