SPC/Fw model of water: Difference between revisions

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(Minor edit of units of Ka,b constants)
(Undo revision 14455 by 77.66.238.137 (talk))
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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]]
UNIQ2c14b0eded24b1ba-ref-00000023-QINU.
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'''  
UNIQ2c14b0eded24b1ba-ref-00000024-QINU.  
UNIQe38642ba9c2515d0-ref-00000024-QINU.  
The model is given by the intra-molecular component (Eq. 2 of UNIQ2c14b0eded24b1ba-ref-00000025-QINU):
The model is given by the intra-molecular component (Eq. 2 of UNIQe38642ba9c2515d0-ref-00000025-QINU):


:UNIQ2c14b0eded24b1ba-math-00000026-QINU
:UNIQe38642ba9c2515d0-math-00000026-QINU


and the inter-molecular component (Eq. 3 of UNIQ2c14b0eded24b1ba-ref-00000027-QINU):
and the inter-molecular component (Eq. 3 of UNIQe38642ba9c2515d0-ref-00000027-QINU):


:UNIQ2c14b0eded24b1ba-math-00000028-QINU
:UNIQe38642ba9c2515d0-math-00000028-QINU


The parameters for both of these models are given in the following table (Table I of UNIQ2c14b0eded24b1ba-ref-00000029-QINU):
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]]
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{| style="width:75%; height:100px" border="1"
{| style="width:75%; height:100px" border="1"
|-  
|-  
| Model  || UNIQ2c14b0eded24b1ba-math-0000002A-QINU || UNIQ2c14b0eded24b1ba-math-0000002B-QINU (&Aring;)|| UNIQ2c14b0eded24b1ba-math-0000002C-QINU || UNIQ2c14b0eded24b1ba-math-0000002D-QINU (deg)|| UNIQ2c14b0eded24b1ba-math-0000002E-QINU (&Aring;)|| UNIQ2c14b0eded24b1ba-math-0000002F-QINU (kcal mol<sup>-1</sup>)|| q(O) (e) || q(H) (e)  
| Model  || UNIQe38642ba9c2515d0-math-0000002A-QINU || UNIQe38642ba9c2515d0-math-0000002B-QINU (&Aring;)|| UNIQe38642ba9c2515d0-math-0000002C-QINU || UNIQe38642ba9c2515d0-math-0000002D-QINU (deg)|| UNIQe38642ba9c2515d0-math-0000002E-QINU (&Aring;)|| 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 units of UNIQ2c14b0eded24b1ba-math-00000030-QINU and UNIQ2c14b0eded24b1ba-math-00000031-QINU are kcal.mol<sup>-1</sup>&Aring;<sup>-2</sup> and  kcal.mol<sup>-1</sup>rad.<sup>-2</sup> respectively.
where the units of UNIQe38642ba9c2515d0-math-00000030-QINU and UNIQe38642ba9c2515d0-math-00000031-QINU are kcal.mol<sup>-1</sup>&Aring;<sup>-2</sup>.
==Dielectric constant==
==Dielectric constant==
The dielectric constant has been calculated by  Raabe and  Sadus  UNIQ2c14b0eded24b1ba-ref-00000032-QINU.
The dielectric constant has been calculated by  Raabe and  Sadus  UNIQe38642ba9c2515d0-ref-00000032-QINU.
==References==
==References==
UNIQ2c14b0eded24b1ba-references-00000033-QINU
UNIQe38642ba9c2515d0-references-00000033-QINU
{{numeric}}
{{numeric}}
[[category: water]]
[[category: water]]
[[category: models]]
[[category: models]]

Revision as of 01:06, 28 December 2014

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 ?UNIQe38642ba9c2515d0-ref-00000024-QINU?. 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 ?UNIQe38642ba9c2515d0-ref-00000027-QINU?):

?UNIQe38642ba9c2515d0-math-00000028-QINU?

The parameters for both of these models are given in the following table (Table I of ?UNIQe38642ba9c2515d0-ref-00000029-QINU?):


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-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 ?UNIQe38642ba9c2515d0-math-00000030-QINU? and ?UNIQe38642ba9c2515d0-math-00000031-QINU? are kcal.mol-1Å-2.

Dielectric constant

The dielectric constant has been calculated by Raabe and Sadus ?UNIQe38642ba9c2515d0-ref-00000032-QINU?.

References

?UNIQe38642ba9c2515d0-references-00000033-QINU?

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