SPC/Fw model of water - Revision history

Efremdan1: Corrected units of k_a.

2016-09-16T17:03:15Z

Corrected units of k_a.

← Older revision		Revision as of 19:03, 16 September 2016
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 <math>k_b</math> and <math>k_a</math> ~~are~~ kcal.mol<sup>-1</sup>~~Å~~<sup>-2</sup>.		where the unit of <math>k_b</math> is kcal.mol<sup>-1</sup>Å<sup>-2</sup> and the unit of <math>k_a</math> is kcal.mol<sup>-1</sup>rad<sup>-2</sup>.
	==Dielectric constant==		==Dielectric constant==
	The dielectric constant has been calculated by Raabe and Sadus <ref>[http://dx.doi.org/10.1063/1.3600337 Gabriele Raabe and Richard J. Sadus "Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility", Journal of Chemical Physics '''134''' 234501 (2011)]</ref>.		The dielectric constant has been calculated by Raabe and Sadus <ref>[http://dx.doi.org/10.1063/1.3600337 Gabriele Raabe and Richard J. Sadus "Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility", Journal of Chemical Physics '''134''' 234501 (2011)]</ref>.

Carl McBride: Reverted edits by 77.66.238.137 (talk) to last revision by Carl McBride

2014-12-29T14:30:54Z

Reverted edits by 77.66.238.137 (talk) to last revision by Carl McBride

← Older revision		Revision as of 16:30, 29 December 2014
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~~.		<ref>[http://dx.doi.org/10.1063/1.2136877 Yujie Wu, Harald L. Tepper and Gregory A. Voth "Flexible simple point-charge water model with improved liquid-state properties", Journal of Chemical Physics '''124''' 024503 (2006)]</ref>.
	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~~.		<ref name="q-SPC/Fw">[http://dx.doi.org/10.1063/1.2386157 Francesco Paesani, Wei Zhang, David A. Case, Thomas E. Cheatham, III and Gregory A. Voth "An accurate and simple quantum model for liquid water", Journal of Chemical Physics '''125''' 184507 (2006)]</ref>.
	The model is given by the intra-molecular component (Eq. 2 of ~~UNIQe38642ba9c2515d0~~-ref~~-00000025-QINU~~):		The model is given by the intra-molecular component (Eq. 2 of <ref name="q-SPC/Fw"> </ref>):

	:~~UNIQe38642ba9c2515d0~~-~~math~~-~~00000026~~-~~QINU~~		:<math>V^{\mathrm {intra}} = \frac{k_b}{2} \left[ \left( r_{\mathrm {OH}_1} - r_{\mathrm {OH}}^{\mathrm {eq}} \right)^2 + \left( r_{\mathrm {OH}_2} - r_{\mathrm {OH}}^{\mathrm {eq}} \right)^2\right] + \frac{k_a}{2} \left( \vartheta_{\angle \mathrm{HOH}} - \vartheta^{\mathrm{eq}}_{\angle \mathrm{HOH}} \right)^2 </math>

	and the inter-molecular component (Eq. 3 of ~~UNIQe38642ba9c2515d0~~-ref~~-00000027-QINU~~):		and the inter-molecular component (Eq. 3 of <ref name="q-SPC/Fw"> </ref>):

	:~~UNIQe38642ba9c2515d0~~-math~~-00000028-QINU~~		:<math>V^{\mathrm {inter}} = \sum_{ij}^{\mathrm{all~pairs}} \left\{ 4 \epsilon_{ij} \left[ \left(\frac{\sigma_{ij}}{R_{ij}} \right)^{12}- \left( \frac{\sigma_{ij}}{R_{ij}}\right)^6 \right] + \frac{q_i q_j}{R_{ij}}\right\} </math>

	The parameters for both of these models are given in the following table (Table I of ~~UNIQe38642ba9c2515d0~~-ref~~-00000029-QINU~~):		The parameters for both of these models are given in the following table (Table I of <ref name="q-SPC/Fw"> </ref>):

	[[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 \|\| ~~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)		\| Model \|\| <math>k_b</math> \|\| <math>r^{\mathrm {eq}}_{\mathrm {OH}}</math> (Å)\|\| <math>k_a</math> \|\| <math>\vartheta^{\mathrm{eq}}_{\angle \mathrm{HOH}}</math> (deg)\|\| <math>\sigma_{\mathrm {OO}}</math> (Å)\|\| <math>\epsilon_{\mathrm {OO}}</math> (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 ~~UNIQe38642ba9c2515d0-~~math~~-00000030-QINU~~ and ~~UNIQe38642ba9c2515d0-~~math~~-00000031-QINU~~ are kcal.mol<sup>-1</sup>Å<sup>-2</sup>.		where the units of <math>k_b</math> and <math>k_a</math> are kcal.mol<sup>-1</sup>Å<sup>-2</sup>.
	==Dielectric constant==		==Dielectric constant==
	The dielectric constant has been calculated by Raabe and Sadus ~~UNIQe38642ba9c2515d0-~~ref~~-00000032-QINU~~.		The dielectric constant has been calculated by Raabe and Sadus <ref>[http://dx.doi.org/10.1063/1.3600337 Gabriele Raabe and Richard J. Sadus "Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility", Journal of Chemical Physics '''134''' 234501 (2011)]</ref>.
	==References==		==References==
	~~UNIQe38642ba9c2515d0-~~references~~-00000033-QINU~~		<references/>
	{{numeric}}		{{numeric}}
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

77.66.238.137: Undo revision 14455 by 77.66.238.137 (talk)

2014-12-27T23:06:12Z

Undo revision 14455 by 77.66.238.137 (talk)

← Older revision		Revision as of 01:06, 28 December 2014
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]]
	~~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]]
Line 18:		Line 18:
	{\| style="width:75%; height:100px" border="1"		{\| 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<sup>-1</sup>)\|\| q(O) (e) \|\| q(H) (e)		\| 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 units of ~~UNIQ2c14b0eded24b1ba~~-math-00000030-QINU and ~~UNIQ2c14b0eded24b1ba~~-math-00000031-QINU are kcal.mol<sup>-1</sup>Å<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>Å<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]]

77.66.238.137: Minor edit of units of Ka,b constants

2014-12-27T23:04:58Z

Minor edit of units of Ka,b constants

← Older revision		Revision as of 01:04, 28 December 2014
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]]
	<ref~~>[http://dx.doi.org/10.1063/1.2136877 Yujie Wu, Harald L. Tepper and Gregory A. Voth "Flexible simple point~~-~~charge water model with improved liquid~~-~~state properties", Journal of Chemical Physics '''124''' 024503 (2006)]</ref>~~.		UNIQ2c14b0eded24b1ba-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'''
	<ref ~~name="q~~-SPC/Fw">[http://dx.doi.org/10.1063/1.2386157 Francesco Paesani, Wei Zhang, David A. Case, Thomas E. Cheatham, III and Gregory A. Voth "An accurate and simple quantum model for liquid water", Journal of Chemical Physics '''125''' 184507 (2006)]</ref>.		UNIQ2c14b0eded24b1ba-ref-00000024-QINU.
	The model is given by the intra-molecular component (Eq. 2 of <ref ~~name="q~~-~~SPC/Fw"> </ref>~~):		The model is given by the intra-molecular component (Eq. 2 of UNIQ2c14b0eded24b1ba-ref-00000025-QINU):

	:<math~~>V^{\mathrm {intra}} = \frac{k_b}{2} \left[ \left( r_{\mathrm {OH}_1}~~ - ~~r_{\mathrm {OH}}^{\mathrm {eq}} \right)^2 + \left( r_{\mathrm {OH}_2}~~ - ~~r_{\mathrm {OH}}^{\mathrm {eq}} \right)^2\right] + \frac{k_a}{2} \left( \vartheta_{\angle \mathrm{HOH}} - \vartheta^{\mathrm{eq}}_{\angle \mathrm{HOH}} \right)^2 </math>~~		:UNIQ2c14b0eded24b1ba-math-00000026-QINU

	and the inter-molecular component (Eq. 3 of <ref ~~name="q~~-~~SPC/Fw"> </ref>~~):		and the inter-molecular component (Eq. 3 of UNIQ2c14b0eded24b1ba-ref-00000027-QINU):

	:<math~~>V^{\mathrm {inter}} = \sum_{ij}^{\mathrm{all~pairs}} \left\{ 4 \epsilon_{ij} \left[ \left(\frac{\sigma_{ij}}{R_{ij}} \right)^{12}~~- ~~\left( \frac{\sigma_{ij}}{R_{ij}}\right)^6 \right] + \frac{q_i q_j}{R_{ij}}\right\} </math>~~		:UNIQ2c14b0eded24b1ba-math-00000028-QINU

	The parameters for both of these models are given in the following table (Table I of <ref ~~name="q~~-~~SPC/Fw"> </ref>~~):		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]]		[[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 \|\| <math~~>k_b</math>~~ \|\| <math~~>r^{\mathrm {eq}}_{\mathrm {OH}}</math>~~ (Å)\|\| ~~<math>k_a</~~math> \|\| ~~<math>\vartheta^{\mathrm{eq}}_{\angle \mathrm{HOH}}</~~math> (deg)\|\| <math~~>\sigma_{\mathrm {OO}}</math>~~ (Å)\|\| ~~<math>\epsilon_{\mathrm {OO}}</~~math> (kcal mol<sup>-1</sup>)\|\| q(O) (e) \|\| q(H) (e)		\| 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<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 <~~math~~>~~k_b~~</~~math~~> ~~and~~ <~~math~~>~~k_a~~</~~math~~> ~~are~~ kcal.mol<sup>-1</sup>~~Å~~<sup>-2</sup>.		where the units of UNIQ2c14b0eded24b1ba-math-00000030-QINU and UNIQ2c14b0eded24b1ba-math-00000031-QINU are kcal.mol<sup>-1</sup>Å<sup>-2</sup> and kcal.mol<sup>-1</sup>rad.<sup>-2</sup> respectively.
	==Dielectric constant==		==Dielectric constant==
	The dielectric constant has been calculated by Raabe and Sadus <ref>[http://dx.doi.org/10.1063/1.3600337 Gabriele Raabe and Richard J. Sadus "Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility", Journal of Chemical Physics '''134''' 234501 (2011)]</ref>.		The dielectric constant has been calculated by Raabe and Sadus UNIQ2c14b0eded24b1ba-ref-00000032-QINU.
	==References==		==References==
	<references/>		UNIQ2c14b0eded24b1ba-references-00000033-QINU
	{{numeric}}		{{numeric}}
	[[category: water]]		[[category: water]]
	[[category: models]]		[[category: models]]

Carl McBride: Added a recent publication

2011-06-16T14:36:39Z

Added a recent publication

← Older revision		Revision as of 16:36, 16 June 2011
Line 25:		Line 25:
	\|}		\|}
	where the units of <math>k_b</math> and <math>k_a</math> are kcal.mol<sup>-1</sup>Å<sup>-2</sup>.		where the units of <math>k_b</math> and <math>k_a</math> are kcal.mol<sup>-1</sup>Å<sup>-2</sup>.
			==Dielectric constant==
			The dielectric constant has been calculated by Raabe and Sadus <ref>[http://dx.doi.org/10.1063/1.3600337 Gabriele Raabe and Richard J. Sadus "Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility", Journal of Chemical Physics '''134''' 234501 (2011)]</ref>.
	==References==		==References==
	<references/>		<references/>

Nice and Tidy: SPC/Fw moved to SPC/Fw model of water

2010-02-23T14:41:02Z

SPC/Fw moved to SPC/Fw model of water

← Older revision	Revision as of 16:41, 23 February 2010
(No difference)

Nice and Tidy: Added a figure.

2009-06-08T16:26:02Z

Added a figure.

← Older revision		Revision as of 18:26, 8 June 2009
Line 12:		Line 12:

	The parameters for both of these models are given in the following table (Table I of <ref name="q-SPC/Fw"> </ref>):		The parameters for both of these models are given in the following table (Table I of <ref name="q-SPC/Fw"> </ref>):

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


	{\| style="width:75%; height:100px" border="1"		{\| style="width:75%; height:100px" border="1"
	\|-		\|-

Nice and Tidy: Added a reference to flexibility.

2009-04-17T13:31:33Z

Added a reference to flexibility.

← Older revision		Revision as of 15:31, 17 April 2009
Line 1:		Line 1:
	The '''SPC/Fw''' is a variant of the [[SPC]] model for [[water]]		The '''SPC/Fw''' is a flexible variant of the rigid [[SPC]] model for [[water]]
	<ref>[http://dx.doi.org/10.1063/1.2136877 Yujie Wu, Harald L. Tepper and Gregory A. Voth "Flexible simple point-charge water model with improved liquid-state properties", Journal of Chemical Physics '''124''' 024503 (2006)]</ref>.		<ref>[http://dx.doi.org/10.1063/1.2136877 Yujie Wu, Harald L. Tepper and Gregory A. Voth "Flexible simple point-charge water model with improved liquid-state properties", Journal of Chemical Physics '''124''' 024503 (2006)]</ref>.
	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'''

Nice and Tidy: Filled out the table.

2009-04-17T12:18:51Z

Filled out the table.

← Older revision		Revision as of 14:18, 17 April 2009
Line 14:		Line 14:
	{\| style="width:75%; height:100px" border="1"		{\| style="width:75%; height:100px" border="1"
	\|-		\|-
	\| Model \|\|<math>r_{\mathrm {OH}}</math> (Å)\|\| <math>\angle</math>~~HOH ,~~ deg\|\| <math>\~~sigma~~</math> (Å)\|\| <math>\~~epsilon/k~~</math> (K)\|\| q(O) (e) \|\| q(H) (e~~) \|\| q(M) (e) \|\| <math>r_{\mathrm {OM}}</math> (Å~~)		\| Model \|\| <math>k_b</math> \|\| <math>r^{\mathrm {eq}}_{\mathrm {OH}}</math> (Å)\|\| <math>k_a</math> \|\| <math>\vartheta^{\mathrm{eq}}_{\angle \mathrm{HOH}}</math> (deg)\|\| <math>\sigma_{\mathrm {OO}}</math> (Å)\|\| <math>\epsilon_{\mathrm {OO}}</math> (kcal mol<sup>-1</sup>)\|\| q(O) (e) \|\| q(H) (e)
	\|-		\|-
	\| SPC/Fw \|\|		\| SPC/Fw \|\| 1059.162 \|\| 1.012 \|\| 75.90 \|\| 113.24 \|\| 3.165492 \|\| 0.1554253 \|\| -0.82 \|\| 0.41
	\|-		\|-
	\| q-SPC/Fw \|\|		\| q-SPC/Fw \|\| 1059.162 \|\| 1.000 \|\| 75.90 \|\| 112.0 \|\| 3.165492 \|\| 0.1554252 \|\| -0.84 \|\| 0.42
	\|}		\|}
			where the units of <math>k_b</math> and <math>k_a</math> are kcal.mol<sup>-1</sup>Å<sup>-2</sup>.
	==References==		==References==
	<references/>		<references/>

Nice and Tidy: Intermediate save.

2009-04-17T12:01:13Z

Intermediate save.

New page

The '''SPC/Fw''' is a variant of the [[SPC]] model for [[water]]
<ref>[http://dx.doi.org/10.1063/1.2136877 Yujie Wu, Harald L. Tepper and Gregory A. Voth "Flexible simple point-charge water model with improved liquid-state properties", Journal of Chemical Physics '''124''' 024503 (2006)]</ref>.
This model has also been re-parametrised for quantum simulations, adopting the name '''q-SPC/Fw'''
<ref name="q-SPC/Fw">[http://dx.doi.org/10.1063/1.2386157 Francesco Paesani, Wei Zhang, David A. Case, Thomas E. Cheatham, III and Gregory A. Voth "An accurate and simple quantum model for liquid water", Journal of Chemical Physics '''125''' 184507 (2006)]</ref>.
The model is given by the intra-molecular component (Eq. 2 of <ref name="q-SPC/Fw"> </ref>):

:<math>V^{\mathrm {intra}} = \frac{k_b}{2} \left[ \left( r_{\mathrm {OH}_1} - r_{\mathrm {OH}}^{\mathrm {eq}} \right)^2 + \left( r_{\mathrm {OH}_2} - r_{\mathrm {OH}}^{\mathrm {eq}} \right)^2\right] + \frac{k_a}{2} \left( \vartheta_{\angle \mathrm{HOH}} - \vartheta^{\mathrm{eq}}_{\angle \mathrm{HOH}} \right)^2 </math>

and the inter-molecular component (Eq. 3 of <ref name="q-SPC/Fw"> </ref>):

:<math>V^{\mathrm {inter}} = \sum_{ij}^{\mathrm{all~pairs}} \left\{ 4 \epsilon_{ij} \left[ \left(\frac{\sigma_{ij}}{R_{ij}} \right)^{12}- \left( \frac{\sigma_{ij}}{R_{ij}}\right)^6 \right] + \frac{q_i q_j}{R_{ij}}\right\} </math>

The parameters for both of these models are given in the following table (Table I of <ref name="q-SPC/Fw"> </ref>):
{| style="width:75%; height:100px" border="1"
|-
| Model ||<math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å)
|-
| SPC/Fw ||
|-
| q-SPC/Fw ||
|}
==References==
<references/>
{{numeric}}
[[category: water]]
[[category: models]]