SPC/Fw model of water

2014-12-27T23:06:12Z

77.66.238.137: Undo revision 14455 by 77.66.238.137 (talk)

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):

[[Image:Thee_site_water_model.png‎|center|400px]]

{| style="width:75%; height:100px" border="1"
|-
| 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
{{numeric}}
[[category: water]]
[[category: models]]

SPC/Fw model of water

2014-12-27T23:04:58Z

77.66.238.137: Minor edit of units of Ka,b constants

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):

[[Image:Thee_site_water_model.png‎|center|400px]]

{| style="width:75%; height:100px" border="1"
|-
| 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
{{numeric}}
[[category: water]]
[[category: models]]

SklogWiki - User contributions [en]

SPC/Fw model of water

SPC/Fw model of water