SPC/Fw model of water
The SPC/Fw is a flexible variant of the rigid SPC model for water ?UNIQ2c14b0eded24b1ba-ref-00000023-QINU?. This model has also been re-parametrised for quantum simulations, adopting the name q-SPC/Fw ?UNIQ2c14b0eded24b1ba-ref-00000024-QINU?. The model is given by the intra-molecular component (Eq. 2 of ?UNIQ2c14b0eded24b1ba-ref-00000025-QINU?):
- ?UNIQ2c14b0eded24b1ba-math-00000026-QINU?
and the inter-molecular component (Eq. 3 of ?UNIQ2c14b0eded24b1ba-ref-00000027-QINU?):
- ?UNIQ2c14b0eded24b1ba-math-00000028-QINU?
The parameters for both of these models are given in the following table (Table I of ?UNIQ2c14b0eded24b1ba-ref-00000029-QINU?):
| Model | ?UNIQ2c14b0eded24b1ba-math-0000002A-QINU? | ?UNIQ2c14b0eded24b1ba-math-0000002B-QINU? (Å) | ?UNIQ2c14b0eded24b1ba-math-0000002C-QINU? | ?UNIQ2c14b0eded24b1ba-math-0000002D-QINU? (deg) | ?UNIQ2c14b0eded24b1ba-math-0000002E-QINU? (Å) | ?UNIQ2c14b0eded24b1ba-math-0000002F-QINU? (kcal mol-1) | q(O) (e) | q(H) (e) |
| SPC/Fw | 1059.162 | 1.012 | 75.90 | 113.24 | 3.165492 | 0.1554253 | -0.82 | 0.41 |
| q-SPC/Fw | 1059.162 | 1.000 | 75.90 | 112.0 | 3.165492 | 0.1554252 | -0.84 | 0.42 |
where the units of ?UNIQ2c14b0eded24b1ba-math-00000030-QINU? and ?UNIQ2c14b0eded24b1ba-math-00000031-QINU? are kcal.mol-1Å-2 and kcal.mol-1rad.-2 respectively.
Dielectric constant
The dielectric constant has been calculated by Raabe and Sadus ?UNIQ2c14b0eded24b1ba-ref-00000032-QINU?.
References
?UNIQ2c14b0eded24b1ba-references-00000033-QINU?
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