Editing SPC/Fw model of water
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 1: | Line 1: | ||
The '''SPC/Fw''' is a flexible variant of the rigid [[SPC]] model for [[water]] | The '''SPC/Fw''' is a flexible variant of the rigid [[SPC]] model for [[water]] | ||
UNIQe38642ba9c2515d0-ref-00000023-QINU. | |||
This model has also been re-parametrised for quantum simulations, adopting the name '''q-SPC/Fw''' | This model has also been re-parametrised for quantum simulations, adopting the name '''q-SPC/Fw''' | ||
UNIQe38642ba9c2515d0-ref-00000024-QINU. | |||
The model is given by the intra-molecular component (Eq. 2 of | The model is given by the intra-molecular component (Eq. 2 of UNIQe38642ba9c2515d0-ref-00000025-QINU): | ||
: | :UNIQe38642ba9c2515d0-math-00000026-QINU | ||
and the inter-molecular component (Eq. 3 of | and the inter-molecular component (Eq. 3 of UNIQe38642ba9c2515d0-ref-00000027-QINU): | ||
: | :UNIQe38642ba9c2515d0-math-00000028-QINU | ||
The parameters for both of these models are given in the following table (Table I of | The parameters for both of these models are given in the following table (Table I of UNIQe38642ba9c2515d0-ref-00000029-QINU): | ||
[[Image:Thee_site_water_model.png|center|400px]] | [[Image:Thee_site_water_model.png|center|400px]] | ||
Line 18: | Line 18: | ||
{| style="width:75%; height:100px" border="1" | {| style="width:75%; height:100px" border="1" | ||
|- | |- | ||
| Model || | | Model || UNIQe38642ba9c2515d0-math-0000002A-QINU || UNIQe38642ba9c2515d0-math-0000002B-QINU (Å)|| UNIQe38642ba9c2515d0-math-0000002C-QINU || UNIQe38642ba9c2515d0-math-0000002D-QINU (deg)|| UNIQe38642ba9c2515d0-math-0000002E-QINU (Å)|| UNIQe38642ba9c2515d0-math-0000002F-QINU (kcal mol<sup>-1</sup>)|| q(O) (e) || q(H) (e) | ||
|- | |- | ||
| SPC/Fw || 1059.162 || 1.012 || 75.90 || 113.24 || 3.165492 || 0.1554253 || -0.82 || 0.41 | | SPC/Fw || 1059.162 || 1.012 || 75.90 || 113.24 || 3.165492 || 0.1554253 || -0.82 || 0.41 | ||
Line 24: | Line 24: | ||
| q-SPC/Fw || 1059.162 || 1.000 || 75.90 || 112.0 || 3.165492 || 0.1554252 || -0.84 || 0.42 | | q-SPC/Fw || 1059.162 || 1.000 || 75.90 || 112.0 || 3.165492 || 0.1554252 || -0.84 || 0.42 | ||
|} | |} | ||
where the | where the units of UNIQe38642ba9c2515d0-math-00000030-QINU and UNIQe38642ba9c2515d0-math-00000031-QINU are kcal.mol<sup>-1</sup>Å<sup>-2</sup>. | ||
==Dielectric constant== | ==Dielectric constant== | ||
The dielectric constant has been calculated by Raabe and Sadus | The dielectric constant has been calculated by Raabe and Sadus UNIQe38642ba9c2515d0-ref-00000032-QINU. | ||
==References== | ==References== | ||
UNIQe38642ba9c2515d0-references-00000033-QINU | |||
{{numeric}} | {{numeric}} | ||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] |