SklogWiki - Recent changes [en]

Main Page

Carl McBride — Tue, 09 Feb 2010 12:02:42 GMT

Trivial rewording.

←Older revision		Revision as of 12:02, 9 February 2010
(One intermediate revision not shown.)
Line 1:		Line 1:
	__NOTOC__ __NOEDITSECTION__		__NOTOC__ __NOEDITSECTION__
	=Welcome to [[SklogWiki:About \| SklogWiki]]=		=Welcome to [[SklogWiki:About \| SklogWiki]]=
-	'''SklogWiki''' is a "Science 2.0" [[wiki]] site dedicated to thermodynamics and statistical mechanics, especially that of simple liquids, complex fluids, and soft condensed matter. SklogWiki is particularly oriented towards ~~theoretical~~ and ~~computational~~ studies.	+	'''SklogWiki''' is a "Science 2.0" [[wiki]] site dedicated to thermodynamics and statistical mechanics, especially that of simple liquids, complex fluids, and soft condensed matter. SklogWiki is particularly oriented towards computer simulations and theoretical studies.

	<!-----------------------Start of two columns table------------------------>		<!-----------------------Start of two columns table------------------------>
Line 56:		Line 56:
	\|-		\|-
	\|style="color:#000"\|[[Models \| Models and force-fields]]		\|style="color:#000"\|[[Models \| Models and force-fields]]
-	\|-
-	~~\|style="color:#000"\|[[Equations of state]]~~
-	\|-
-	~~\|style="color:#000"\|[[Phase diagrams]]~~
	\|-		\|-
	\|style="color:#000"\|[[Complex fluids]], [[mixtures]], etc.		\|style="color:#000"\|[[Complex fluids]], [[mixtures]], etc.
	\|-		\|-
	\|style="color:#000"\|[[Confined systems]]		\|style="color:#000"\|[[Confined systems]]
		+	\|-
		+	\|style="color:#000"\|[[Equations of state]]
		+	\|-
		+	\|style="color:#000"\|[[Phase diagrams]]
	\|}		\|}
	<!-----------------------End of LHS table------------------------>		<!-----------------------End of LHS table------------------------>

Mixtures

Carl McBride — Tue, 09 Feb 2010 11:41:50 GMT

Slight tidy.

←Older revision		Revision as of 11:41, 9 February 2010
Line 10:		Line 10:

	====Systems====		====Systems====
-	*[[Binary hard-sphere mixtures]]
-	**[[Multicomponent hard-sphere mixtures]]
-	*[[Binary Lennard-Jones mixtures]]
-	**[[Multicomponent Lennard-Jones mixtures]]
	*[[Chiral mixtures]]		*[[Chiral mixtures]]
	*[[Clays]]		*[[Clays]]
Line 30:		Line 26:
	==Specific mixtures==		==Specific mixtures==
	*[[Water-methanol mixture]]		*[[Water-methanol mixture]]
		+	*[[Binary hard-sphere mixtures]]
		+	**[[Multicomponent hard-sphere mixtures]]
		+	*[[Binary Lennard-Jones mixtures]]
		+	**[[Multicomponent Lennard-Jones mixtures]]
	==General reading==		==General reading==
-	#[http://dx.doi.org/10.1063/1.1749657 John G. Kirkwood "Statistical Mechanics of Fluid Mixtures", Journal of Chemical Physics '''3''' pp. 300-313 (1935)]	+	*[http://dx.doi.org/10.1063/1.1749657 John G. Kirkwood "Statistical Mechanics of Fluid Mixtures", Journal of Chemical Physics '''3''' pp. 300-313 (1935)]
-	#[http://dx.doi.org/10.1098/rsta.1980.0266 P. H. Van Konynenburg and R. L. Scott "Critical Lines and Phase Equilibria in Binary Van Der Waals Mixtures", Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences '''298''' pp. 495-540 (1980)]	+	*[http://dx.doi.org/10.1098/rsta.1980.0266 P. H. Van Konynenburg and R. L. Scott "Critical Lines and Phase Equilibria in Binary Van Der Waals Mixtures", Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences '''298''' pp. 495-540 (1980)]
-	#J. S. Rowlinson and F. L. Swinton "Liquids and Liquid Mixtures", 3rd edition (1982) ISBN 0408241934	+	*J. S. Rowlinson and F. L. Swinton "Liquids and Liquid Mixtures", 3rd edition (1982) ISBN 0408241934
	[[category: mixtures]]		[[category: mixtures]]
	[[category: Complex systems]]		[[category: Complex systems]]

Main Page

Carl McBride — Tue, 09 Feb 2010 11:39:04 GMT

Subdivided an internal link.

←Older revision		Revision as of 11:39, 9 February 2010
Line 61:		Line 61:
	\|style="color:#000"\|[[Phase diagrams]]		\|style="color:#000"\|[[Phase diagrams]]
	\|-		\|-
-	\|style="color:#000"\|[[Complex fluids ~~\|Complex fluids~~, mixtures ~~etc.~~]]	+	\|style="color:#000"\|[[Complex fluids]], [[mixtures]], etc.
	\|-		\|-
	\|style="color:#000"\|[[Confined systems]]		\|style="color:#000"\|[[Confined systems]]

Solutions

Carl McBride — Tue, 09 Feb 2010 11:35:43 GMT

Started a section on ionic solutions

←Older revision		Revision as of 11:35, 9 February 2010
Line 2:		Line 2:
	*[[Kirkwood-Buff theory of solutions]]		*[[Kirkwood-Buff theory of solutions]]
	*[[Scatchard-Hildebrand regular solution theory]]		*[[Scatchard-Hildebrand regular solution theory]]
		+	==Ionic solutions==
		+	*[[Poisson–Boltzmann equation]]
	==General reading==		==General reading==
	*[http://dx.doi.org/10.1063/1.1748352 John G. Kirkwood and Frank P. Buff "The Statistical Mechanical Theory of Solutions. I", Journal of Chemical Physics '''19''' pp. 774-777 (1951)]		*[http://dx.doi.org/10.1063/1.1748352 John G. Kirkwood and Frank P. Buff "The Statistical Mechanical Theory of Solutions. I", Journal of Chemical Physics '''19''' pp. 774-777 (1951)]

Argon

Carl McBride — Mon, 08 Feb 2010 16:56:35 GMT

Corrected typo in title of paper

←Older revision		Revision as of 16:56, 8 February 2010
Line 1:		Line 1:
-	'''Argon''' (Ar) has a mass of 39.948 [[atomic mass units \| umas]]. One of the first computer simulations of liquid argon was that of Rahman in 1964 <ref>[http://dx.doi.org/10.1103/PhysRev.136.A405 A. Rahman "Correlations in the Motion of Atoms in Liquid", Physical Review '''136''' pp. A405–A411 (1964)]</ref>. Sadus and Prausnitz have shown that three-body repulsion makes a significant contribution to [[Idealised models#Three-body potentials\|three-body interactions]] in the liquid phase	+	'''Argon''' (Ar) has a mass of 39.948 [[atomic mass units \| umas]]. One of the first computer simulations of liquid argon was that of Rahman in 1964 <ref>[http://dx.doi.org/10.1103/PhysRev.136.A405 A. Rahman "Correlations in the Motion of Atoms in Liquid Argon", Physical Review '''136''' pp. A405–A411 (1964)]</ref>. Sadus and Prausnitz have shown that three-body repulsion makes a significant contribution to [[Idealised models#Three-body potentials\|three-body interactions]] in the liquid phase
	<ref>[http://dx.doi.org/10.1063/1.471172 Richard J. Sadus and J. M. Prausnitz "Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon", Journal of Chemical Physics '''104''' pp. 4784-4787 (1996)]</ref>		<ref>[http://dx.doi.org/10.1063/1.471172 Richard J. Sadus and J. M. Prausnitz "Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon", Journal of Chemical Physics '''104''' pp. 4784-4787 (1996)]</ref>
	(for use of the [[Axilrod-Teller interaction]] see		(for use of the [[Axilrod-Teller interaction]] see

Lennard-Jones model

Carl McBride — Mon, 08 Feb 2010 16:56:06 GMT

Corrected typo in title of paper

←Older revision		Revision as of 16:56, 8 February 2010
(One intermediate revision not shown.)
Line 5:		Line 5:
	the Lennard-Jones potential frequently forms one of 'building blocks' of may [[force fields]]. It is worth mentioning that the 12-6 Lennard-Jones model is not the		the Lennard-Jones potential frequently forms one of 'building blocks' of may [[force fields]]. It is worth mentioning that the 12-6 Lennard-Jones model is not the
	most faithful representation of the potential energy surface, but rather its use is widespread due to its computational expediency.		most faithful representation of the potential energy surface, but rather its use is widespread due to its computational expediency.
		+	One of the first computer simulations using the Lennard-Jones model was undertaken by Rahman in 1964 <ref>[http://dx.doi.org/10.1103/PhysRev.136.A405 A. Rahman "Correlations in the Motion of Atoms in Liquid Argon", Physical Review '''136''' pp. A405–A411 (1964)]</ref> in a study of liquid [[argon]].
	== Functional form ==		== Functional form ==
	The Lennard-Jones potential is given by		The Lennard-Jones potential is given by

Argon

Carl McBride — Mon, 08 Feb 2010 16:51:13 GMT

Added a classic paper.

←Older revision		Revision as of 16:51, 8 February 2010
Line 1:		Line 1:
-	'''Argon''' (Ar) has a mass of 39.948 [[atomic mass units \| umas]]. Sadus and Prausnitz have shown that three-body repulsion makes a significant contribution to [[Idealised models#Three-body potentials\|three-body interactions]] in the liquid phase	+	'''Argon''' (Ar) has a mass of 39.948 [[atomic mass units \| umas]]. One of the first computer simulations of liquid argon was that of Rahman in 1964 <ref>[http://dx.doi.org/10.1103/PhysRev.136.A405 A. Rahman "Correlations in the Motion of Atoms in Liquid", Physical Review '''136''' pp. A405–A411 (1964)]</ref>. Sadus and Prausnitz have shown that three-body repulsion makes a significant contribution to [[Idealised models#Three-body potentials\|three-body interactions]] in the liquid phase
	<ref>[http://dx.doi.org/10.1063/1.471172 Richard J. Sadus and J. M. Prausnitz "Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon", Journal of Chemical Physics '''104''' pp. 4784-4787 (1996)]</ref>		<ref>[http://dx.doi.org/10.1063/1.471172 Richard J. Sadus and J. M. Prausnitz "Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon", Journal of Chemical Physics '''104''' pp. 4784-4787 (1996)]</ref>
	(for use of the [[Axilrod-Teller interaction]] see		(for use of the [[Axilrod-Teller interaction]] see

WikiNode

Carl McBride — Mon, 08 Feb 2010 15:41:54 GMT

Added CFD-Wiki

←Older revision		Revision as of 15:41, 8 February 2010
(2 intermediate revisions not shown.)
Line 30:		Line 30:
	\|(site apparently inactive).		\|(site apparently inactive).
	\|[http://matdl.org/matdlwiki/index.php/Special:Popularpages 1]		\|[http://matdl.org/matdlwiki/index.php/Special:Popularpages 1]
		+	\|-
		+	\|[http://www.cfd-online.com/Wiki/Main_Page CFD-Wiki]
		+	\|computational fluid dynamics
		+	\|
		+	\|[http://www.cfd-online.com/Wiki/Special:PopularPages 27]
	\|-		\|-
	\|[http://qwiki.stanford.edu/wiki/Main_Page Qwiki]		\|[http://qwiki.stanford.edu/wiki/Main_Page Qwiki]
Line 60:		Line 65:
	\|Chemistry Department Wiki, Imperial College London (editing restricted to Imperial College users)		\|Chemistry Department Wiki, Imperial College London (editing restricted to Imperial College users)
	\|[http://www.ch.ic.ac.uk/wiki/index.php/Special:Popularpages 10]		\|[http://www.ch.ic.ac.uk/wiki/index.php/Special:Popularpages 10]
		+	\|-
		+	\|[http://chemwiki.ucdavis.edu/ ChemWiki]
		+	\|chemistry
		+	\|A free 'General Chemistry textbook' (Chemistry department at UC Davis)
		+	\|[http://chemwiki.ucdavis.edu/Special:Popularpages 5]
	\|-		\|-
	\|[http://nmrwiki.org NMRWiki]		\|[http://nmrwiki.org NMRWiki]

Main Page

Carl McBride — Mon, 08 Feb 2010 14:25:36 GMT

Changed "web" for "Science"

←Older revision		Revision as of 14:25, 8 February 2010
Line 1:		Line 1:
	__NOTOC__ __NOEDITSECTION__		__NOTOC__ __NOEDITSECTION__
	=Welcome to [[SklogWiki:About \| SklogWiki]]=		=Welcome to [[SklogWiki:About \| SklogWiki]]=
-	'''SklogWiki''' is a "~~web~~ 2.0" [[wiki]] site dedicated to thermodynamics and statistical mechanics, especially that of simple liquids, complex fluids, and soft condensed matter. SklogWiki is particularly oriented towards theoretical and computational studies.	+	'''SklogWiki''' is a "Science 2.0" [[wiki]] site dedicated to thermodynamics and statistical mechanics, especially that of simple liquids, complex fluids, and soft condensed matter. SklogWiki is particularly oriented towards theoretical and computational studies.

	<!-----------------------Start of two columns table------------------------>		<!-----------------------Start of two columns table------------------------>

SklogWiki:About

Carl McBride — Mon, 08 Feb 2010 14:10:09 GMT

Further rewording.

←Older revision		Revision as of 14:10, 8 February 2010
Line 1:		Line 1:
	[[Image:Zentralfriedhof.jpg\|thumb\|200px\|Ludwig Boltzmann's grave, with S= k log W seen at the top. (Photo: Daderot)]]		[[Image:Zentralfriedhof.jpg\|thumb\|200px\|Ludwig Boltzmann's grave, with S= k log W seen at the top. (Photo: Daderot)]]
	'''SklogWiki''' is a [[wiki]] for anyone interested in [[Classical thermodynamics \| thermodynamics]], [[statistical mechanics]] and the [[Computer simulation techniques \| computer simulation]] of simple liquids, [[complex fluids]], and soft condensed matter.		'''SklogWiki''' is a [[wiki]] for anyone interested in [[Classical thermodynamics \| thermodynamics]], [[statistical mechanics]] and the [[Computer simulation techniques \| computer simulation]] of simple liquids, [[complex fluids]], and soft condensed matter.
-	~~As such SklogWiki~~ can be viewed as a collaborative inter- and hyper-linked electronic encyclopaedia that is instantly up-dateable with the latest research results. ~~SklogWiki can~~ also ~~serve~~ as an important access point to the ~~relevant~~ scientific literature.	+	This site can be viewed as a collaborative inter- and hyper-linked electronic encyclopaedia that is instantly up-dateable with the latest research results. It also serves as an important access point to the traditional peer-reviewed scientific literature. SklogWiki is part of the "Science 2.0" movement.

	SklogWiki derives its name from a concatenation of the the word Wiki and the famous equation for [[entropy]]:		SklogWiki derives its name from a concatenation of the the word Wiki and the famous equation for [[entropy]]:

Basin-hopping Monte Carlo

Carl McBride — Mon, 08 Feb 2010 11:38:54 GMT

External links: Corrected typo.

←Older revision		Revision as of 11:38, 8 February 2010
(One intermediate revision not shown.)
Line 1:		Line 1:
	{{stub-general}}		{{stub-general}}
		+	'''Basin-hopping Monte Carlo''' is a technique used locate global minima on a potential energy surface.
	==References==		==References==
-	#[http://dx.doi.org/10.1021/jp970984n David J. Wales and Jonathan P. K. Doye "Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms", Journal of Physical Chemistry '''101''' pp. 5111-5116 (1997)]	+	<references/>
-	#[http://dx.doi.org/10.1039/a709249k Jonathan P. K. Doye and David J. Wales "Global minima for transition metal clusters described by Sutton–Chen potentials", New Journal of Chemistry '''22''' pp. 733-744 (1998)]	+	'''Related reading'''
		+	*[http://dx.doi.org/10.1021/jp970984n David J. Wales and Jonathan P. K. Doye "Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms", Journal of Physical Chemistry '''101''' pp. 5111-5116 (1997)]
		+	*[http://dx.doi.org/10.1039/a709249k Jonathan P. K. Doye and David J. Wales "Global minima for transition metal clusters described by Sutton–Chen potentials", New Journal of Chemistry '''22''' pp. 733-744 (1998)]
		+	==External links==
		+	*[http://www-wales.ch.cam.ac.uk/GMIN/ GMIN: A program for finding global minima and calculating thermodynamic properties from basin-sampling]
	[[category: computer simulation techniques]]		[[category: computer simulation techniques]]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]

Atomic and molecular clusters

Carl McBride — Mon, 08 Feb 2010 11:22:42 GMT

New page

*[[Water clusters]]
==Books and reviews==
==External links==
*[http://www-wales.ch.cam.ac.uk/CCD.html The Cambridge Cluster Database]
[[Category: Complex systems]]

Complex fluids

Carl McBride — Mon, 08 Feb 2010 11:20:10 GMT

Added an internal link to Atomic and molecular clusters

←Older revision		Revision as of 11:20, 8 February 2010
Line 1:		Line 1:
		+	*[[Atomic and molecular clusters]]
	*[[Biological systems]]		*[[Biological systems]]
	*[[Colloids]]		*[[Colloids]]

Ice 1h

Carl McBride — Mon, 08 Feb 2010 11:10:59 GMT

Made a redirect page.

New page

#REDIRECT [[Ice Ih]]

SklogWiki:About

Carl McBride — Mon, 08 Feb 2010 10:37:38 GMT

Slight re-wording.

←Older revision		Revision as of 10:37, 8 February 2010
Line 1:		Line 1:
	[[Image:Zentralfriedhof.jpg\|thumb\|200px\|Ludwig Boltzmann's grave, with S= k log W seen at the top. (Photo: Daderot)]]		[[Image:Zentralfriedhof.jpg\|thumb\|200px\|Ludwig Boltzmann's grave, with S= k log W seen at the top. (Photo: Daderot)]]
-	'''SklogWiki''' is a [[wiki]] for anyone interested in [[Classical thermodynamics \| thermodynamics]], [[statistical mechanics]] and the [[Computer simulation techniques \| computer simulation]] of ~~materials~~.	+	'''SklogWiki''' is a [[wiki]] for anyone interested in [[Classical thermodynamics \| thermodynamics]], [[statistical mechanics]] and the [[Computer simulation techniques \| computer simulation]] of simple liquids, [[complex fluids]], and soft condensed matter.
	As such SklogWiki can be viewed as a collaborative inter- and hyper-linked electronic encyclopaedia that is instantly up-dateable with the latest research results. SklogWiki can also serve as an important access point to the relevant scientific literature.		As such SklogWiki can be viewed as a collaborative inter- and hyper-linked electronic encyclopaedia that is instantly up-dateable with the latest research results. SklogWiki can also serve as an important access point to the relevant scientific literature.

Lennard-Jones model

Carl McBride — Mon, 08 Feb 2010 10:14:57 GMT

Added a little more to the introduction.

←Older revision		Revision as of 10:14, 8 February 2010
Line 3:		Line 3:
	The Lennard-Jones [[models \|model]] consists of two 'parts'; a steep repulsive term, and		The Lennard-Jones [[models \|model]] consists of two 'parts'; a steep repulsive term, and
	smoother attractive term, representing the London dispersion forces. Apart from being an important model in its-self,		smoother attractive term, representing the London dispersion forces. Apart from being an important model in its-self,
-	the Lennard-Jones potential frequently forms one of 'building blocks' of may [[force fields]],	+	the Lennard-Jones potential frequently forms one of 'building blocks' of may [[force fields]]. It is worth mentioning that the 12-6 Lennard-Jones model is not the
		+	most faithful representation of the potential energy surface, but rather its use is widespread due to its computational expediency.
	== Functional form ==		== Functional form ==
	The Lennard-Jones potential is given by		The Lennard-Jones potential is given by

Conferences

Carl McBride — Mon, 08 Feb 2010 09:10:10 GMT

Update w.r.t. date.

←Older revision		Revision as of 09:10, 8 February 2010
Line 3:		Line 3:
	====February====		====February====
	*[http://www.iop.org/Conferences/Forthcoming_Institute_Conferences/2010/CFFI10/index.html Complex Fluid-Fluid Interfaces] 25 February 2010 Institute of Physics, London (UK)		*[http://www.iop.org/Conferences/Forthcoming_Institute_Conferences/2010/CFFI10/index.html Complex Fluid-Fluid Interfaces] 25 February 2010 Institute of Physics, London (UK)
-	*[http://www.theory.caltech.edu/~ooguri/CMP-HEP/CMP-HEP.htm Condensed Matter Physics Meets High Energy Physics] University of Tokyo, February 8-12, 2010 (Japan)
	====March====		====March====
	*[http://tfy.tkk.fi/soft/levi2010/ International Workshop on Coarse-Grained Biomolecular Modeling] 7-12 March, Levi, (Finland)		*[http://tfy.tkk.fi/soft/levi2010/ International Workshop on Coarse-Grained Biomolecular Modeling] 7-12 March, Levi, (Finland)
Line 167:		Line 166:
	*[http://www2.surrey.ac.uk/maths/news/events/2010/emerging_interfaces_workshop.htm Emerging Interfacial Dynamics] January 6-8 University of Surrey (UK)		*[http://www2.surrey.ac.uk/maths/news/events/2010/emerging_interfaces_workshop.htm Emerging Interfacial Dynamics] January 6-8 University of Surrey (UK)
	*[http://www.comphys.ethz.ch/jstat/ Journées de Physique Statistique 2010] 28-29 January 2010 Paris (France)		*[http://www.comphys.ethz.ch/jstat/ Journées de Physique Statistique 2010] 28-29 January 2010 Paris (France)
		+	*[http://www.theory.caltech.edu/~ooguri/CMP-HEP/CMP-HEP.htm Condensed Matter Physics Meets High Energy Physics] University of Tokyo, February 8-12, 2010 (Japan)
		+

	__NOTOC__		__NOTOC__
	[[category: Miscellaneous]]		[[category: Miscellaneous]]

ClustersTIP4P/2005n19.xyz

Carl McBride — Fri, 05 Feb 2010 15:26:11 GMT

New page: 57 O -0.218204962713488 2.85067007564084 1.80718395748404 H -8.487308519569192E-002 2.63578868492074 0.883993598803999 H -0.537508872486889 2.037843697826...

New page

57

O -0.218204962713488 2.85067007564084 1.80718395748404
H -8.487308519569192E-002 2.63578868492074 0.883993598803999
H -0.537508872486889 2.03784369782638 2.19908972770495
O -1.22940521263221 5.963068870738722E-002 -1.80578062849467
H -1.96078149412228 0.468692836227735 -2.26836979215914
H -0.707224160492132 0.794791740650775 -1.48469338724803
O 2.03910589371841 0.366324299033428 2.95420441688021
H 1.09136777437805 0.284318395599320 3.06050271861253
H 2.20393303827389 1.30856024884784 2.98963416843204
O 2.78875555792668 0.787361609886533 -3.20769813074917
H 3.42062237426149 0.350194066323426 -2.63685602887693
H 2.72072673822756 1.67471029056919 -2.85525488910437
O 1.02562100003106 -2.75738718600474 0.263431073161853
H 1.16218739323010 -3.09420280226793 -0.622083862279585
H 1.77329507566269 -3.08553140814022 0.762967544410432
O 0.432481405449836 1.91429081220522 -0.701739896045514
H 1.05186197327817 2.46610185585088 -1.17934237123523
H 0.962555760970429 1.18895922422325 -0.371365706534604
O 4.34339575074698 -1.15099816574251 2.59255728704761
H 3.58095930293538 -0.658457333284739 2.89640927636189
H 4.85143082023144 -0.517973624045168 2.08519928939428
O 1.92924649998335 -0.159636892833991 0.259706207040108
H 2.03189556486107 1.729664216677448E-002 1.19479418882143
H 1.56201471783580 -1.04276187925348 0.221458115031205
O 3.95039201172281 2.95025635740760 0.464440213517885
H 3.43133285913198 3.05167140860075 1.26226502104344
H 4.55089530637403 2.23060309804973 0.658674143119872
O 4.24961537664121 -3.13630308145372 -1.23256828954917
H 3.43655455814411 -3.33712418877628 -1.69607107085536
H 4.05814110496040 -3.33344226810063 -0.315668303524248
O 3.45815096685933 -3.44543000046272 1.42851158678066
H 3.79714469520075 -2.65474462521189 1.84819209563191
H 3.74883883947493 -4.16081783801691 1.99415515175223
O 2.31574151608456 3.10893403068025 2.71584785123920
H 1.41341437303424 3.13176859563580 2.39723186049497
H 2.36045626522560 3.81482969187324 3.36078486112325
O 4.23598026924671 -0.414353412051327 -1.18420326798121
H 3.41809007488528 -0.318988525306753 -0.696153057097518
H 4.34773794498804 -1.35987574211987 -1.28284192802203
O 5.56096593262625 0.704712610258193 0.892726265392909
H 6.50248291473183 0.744975720385107 0.724927295283685
H 5.19514010621771 0.292427523028664 0.110150830319294
O -1.27529710947060 -1.23263266729128 0.678823136648829
H -1.36692036410971 -0.842578937280952 -0.190484120260010
H -0.596259067821609 -1.89885379421063 0.572575369426064
O -0.747133469375923 0.315976878446015 2.85441949424481
H -1.40981227311376 8.552630703012026E-002 3.50555786449393
H -0.960205483221130 -0.224321227876406 2.09355806584910
O 0.813485529561002 -1.13723406366219 -3.27774093802710
H 7.618208649182401E-002 -0.731508578545252 -2.82166824254428
H 1.46551914102678 -0.439953756545415 -3.34762786689108
O 1.70215842972167 -3.50116356190831 -2.31390068651302
H 1.41539484118893 -2.68060745238992 -2.71475746320998
H 1.44138255226947 -4.17759197143878 -2.93893859617861
O 2.56446938677109 3.23845428248598 -1.87255276066911
H 3.09931626990717 3.15364881515240 -1.08326277320572
H 2.82004475967147 4.08185868937564 -2.24615960643874

[[category: xyz file]]

ClustersTIP4P/2005n18.xyz

Carl McBride — Fri, 05 Feb 2010 15:24:31 GMT

New page: 54 O 1.25015920961889 -2.42037071624966 -2.74539460609480 H 1.90503038562080 -2.65534086381079 -2.08800232397020 H 1.76116301295439 -2.186050278629...

New page

54

O 1.25015920961889 -2.42037071624966 -2.74539460609480
H 1.90503038562080 -2.65534086381079 -2.08800232397020
H 1.76116301295439 -2.18605027862950 -3.52012093551064
O 1.77054483136232 -1.33329264430209 2.34072304248955
H 1.92314959442744 -2.22076326749190 2.01616254078775
H 2.22196508205235 -0.767692375161195 1.71418658479957
O 2.76797283987680 1.09960179088151 -3.52794576952867
H 3.50399520513890 1.16823272509254 -2.91983992947835
H 1.99973077411836 1.00379375240154 -2.96504543362378
O 4.84873959674233 0.757151768025963 -1.67778002348380
H 5.71251806963206 1.16518622966261 -1.61755986166751
H 5.01874010245291 -0.112164149132495 -2.04057680438614
O -1.59212918302875 -0.496428787846916 -0.644321356995553
H -1.64365295815968 -1.36732734929666 -1.03816502682031
H -1.49983260394157 -0.662388021619789 0.293852781538617
O -1.27346248342897 -3.05834175200555 -1.79796974276843
H -0.421783897227933 -2.90885098796081 -2.20849128577431
H -1.82078021863024 -3.40789493166724 -2.50116794478728
O 3.17643858686485 -2.70950328861486 -0.812253092438794
H 2.91150805261891 -3.28435924763822 -9.421111706444008E-002
H 3.12413619463736 -1.82709703436607 -0.445026320225885
O -0.727252872630053 -3.81255817915328 0.824198347356867
H -0.874306975237515 -2.94650347938999 1.20440380224175
H -0.973347436243373 -3.71572606737852 -9.574341595710245E-002
O 1.22489995982284 -2.40586071295287 4.87789679617298
H 0.273004836044268 -2.30529874657772 4.88174442470676
H 1.52149375683317 -1.85497892468292 4.15347066817405
O 0.839420063889091 0.112713806416283 -1.75079150103035
H 0.938944703619196 -0.752734878114273 -2.14743398555632
H -4.067418289767433E-002 0.104475335757426 -1.37449629195370
O 5.00516877396733 -1.74969899551799 -2.71296920649531
H 4.53926397286418 -2.27809124222982 -2.06492122221956
H 4.42041782457046 -1.72842530742344 -3.47049517791432
O 3.00031143046990 -1.36378623850978 -4.63655548658824
H 2.91162565033173 -0.455965361714978 -4.34633500478724
H 3.09463890950056 -1.30370157963629 -5.58719947908374
O -0.953578222075022 -1.33732933727040 1.95639383249224
H -1.29420255103401 -1.55524261575090 2.82398861669920
H -1.931031430731300E-002 -1.18369767985950 2.09700901786186
O -1.11896796266022 -4.89939012347682 3.38485542424937
H -1.10961170310544 -4.73405101386067 2.44208966371365
H -0.206545562365661 -5.08767408055411 3.60455147552939
O 1.62594781522240 -4.92719094425313 3.95880684504536
H 2.13057461461590 -5.44627287446451 4.58501574234873
H 1.54934260997970 -4.06532205860827 4.36813007488581
O 1.95706609345995 -3.90968634563750 1.38650858927160
H 1.99519160378666 -4.39034853633985 2.21339560930006
H 1.04340562149673 -3.98006518901724 1.10991647012053
O 2.86959772214531 -0.129484020114186 7.614512952172617E-002
H 2.11299199435873 7.088324870461123E-002 -0.474883517888400
H 3.60562100047132 0.297368121991900 -0.362373766925951
O -1.54562514663411 -2.43628899362296 4.44842686910662
H -1.48956908977096 -3.33815560971844 4.13263237064054
H -2.28880903984647 -2.43900008482141 5.05166993028033

[[category: xyz file]]

ClustersTIP4P/2005n17.xyz

Carl McBride — Fri, 05 Feb 2010 15:18:47 GMT

New page: 51 O 4.46063900684110 1.37154774760060 -1.68055639144508 H 5.31813215804649 1.77264316113268 -1.53892375085899 H 4.31878622421966 0.8283348400779...

New page

51

O 4.46063900684110 1.37154774760060 -1.68055639144508
H 5.31813215804649 1.77264316113268 -1.53892375085899
H 4.31878622421966 0.828334840077950 -0.905295554588638
O 0.383898820697082 -1.68116806004188 -0.524308422955028
H 1.22722646882801 -2.03126696663176 -0.811468784952516
H -8.505776438780360E-002 -1.48867716232664 -1.33625596781388
O -1.04308568097610 2.92590742245040 -3.72830015336912
H -0.807384292055399 3.36032185429605 -2.90856800402698
H -1.32925316992156 3.63616407966764 -4.30264803501338
O 1.80096449262234 2.12027220108352 -1.56741678647144
H 1.47117730896169 1.63726842344197 -2.32516318486419
H 2.75295313280516 2.04114467312171 -1.62814818923405
O 0.767885693586914 0.756173809701457 -3.72242870810123
H 0.170391094915777 3.279937414667033E-002 -3.53279360970272
H 0.194412051644811 1.48652666523535 -3.95468832235035
O -3.19064758087627 -0.234777801209692 1.36646916669789
H -3.53490493887087 -0.340129109660085 2.25338506647327
H -2.74467558671675 -1.06148687565628 1.18236884987834
O 3.73299424272198 -0.234147322675761 0.381919715079861
H 2.89013457367848 7.218851733692738E-002 0.716550513757459
H 3.52757325183921 -1.04943833118806 -7.561129801514310E-002
O 3.27149230996355 -0.527727183376928 -3.37572081948014
H 2.47941340728144 -9.107704432574676E-002 -3.68905691378224
H 3.77959089289151 0.167649180177180 -2.95796564831302
O -1.11240352990717 -1.06962589467962 -2.73342256262963
H -1.73990565482977 -1.78882335834067 -2.66111812651990
H -1.62169299864554 -0.285326266119476 -2.52914292665822
O -4.46707746228300 -0.511326262234281 -1.11433835106174
H -3.99106450774467 0.173050872912779 -1.58473333827950
H -4.21661210898714 -0.391558090254807 -0.198284568918424
O 2.94809135703304 -2.30354638640210 -1.34385756143481
H 3.40202612449620 -3.11776437147999 -1.56116872006192
H 3.06740233353209 -1.74909766687641 -2.11494986998365
O -0.377213650314489 3.81729695972319 -1.25318225168240
H 0.494602042903049 3.42255009338525 -1.27173349358163
H -0.837643174653939 3.34960473973988 -0.556403606427223
O -1.99763059964706 -2.55593510550987 0.605780881449035
H -1.09128593332320 -2.37090998482894 0.359738424658949
H -2.42260982141688 -2.80649377523075 -0.214490326196111
O -1.44974307135497 1.71386233331113 0.369085295477150
H -2.06328654492482 1.14413333928924 0.832987353470704
H -0.584987619746034 1.37898203852643 0.606329973136188
O -3.19434911583243 -2.77217138645861 -1.91825670647417
H -3.73162165909633 -2.01598424877921 -1.68214006779112
H -3.81843874612769 -3.41296330658361 -2.25903476982397
O -2.49759241658642 1.18873031705265 -2.12649293788995
H -2.13885114153806 1.44252317628985 -1.27612494567899
H -2.14491953071141 1.83493570993982 -2.73827089252065
O 1.09184791941992 0.676624562024802 0.639173243094896
H 1.35799821581365 1.19397243209518 -0.120923488290769
H 0.824090285392362 -0.166575114602767 0.273725579598282

[[category: xyz file]]

Mathematics

Carl McBride — Fri, 05 Feb 2010 15:16:06 GMT

General: Added an internal link to Gauss theorem

←Older revision		Revision as of 15:16, 5 February 2010
Line 5:		Line 5:
	*[[Clebsch-Gordan coefficients]]		*[[Clebsch-Gordan coefficients]]
	*[[Euler angles]]		*[[Euler angles]]
		+	*[[Gauss theorem]]
	*[[Green's theorem]]		*[[Green's theorem]]
	*[[Laplace's equation]]		*[[Laplace's equation]]

ClustersTIP4P/2005n16.xyz

Carl McBride — Fri, 05 Feb 2010 15:14:46 GMT

New page: 48 O 0.274009530091376 2.29710778065539 0.931567007884576 H -0.174462843237241 1.57543145137692 0.490786284485564 H -0.279616119484184 3.060303694393...

New page

48

O 0.274009530091376 2.29710778065539 0.931567007884576
H -0.174462843237241 1.57543145137692 0.490786284485564
H -0.279616119484184 3.06030369439376 0.766453479107857
O 1.58328162066456 -0.152206993729115 3.92333416783515
H 2.37229650031817 -0.570719769717534 4.26762244242442
H 1.04306356635577 -0.878279873163597 3.61154182099426
O 4.62462056579398 -1.17004720178091 1.73859049188135
H 4.52801774758770 -1.30070263056714 2.68189791496425
H 4.09779320356193 -0.393772405909288 1.54863730897014
O 2.49478919177589 0.655700984158237 1.46290273791914
H 1.95588616021973 1.40189188101554 1.20019661308214
H 2.22466128863280 0.469330721191376 2.36208507817343
O 0.107039219958274 -2.13668378110107 2.72826919731991
H -0.780242273251052 -1.77771760346788 2.73859756232375
H 0.418116908624296 -1.98204537171602 1.83633339584254
O -3.18717461016886 1.96920951795453 -0.404098535072028
H -3.72507840939183 1.66322622194744 0.326151809225141
H -2.53973861764276 1.27593213582632 -0.532258384522647
O -4.32520083990592 1.20822569287494 2.04249391610828
H -3.88940643985898 1.94764305837534 2.46625922908727
H -5.22577128649860 1.24354495838719 2.36491795399558
O 3.30997422973675 -3.26957934781210 0.625898073235488
H 3.88643453702025 -3.77949646079878 5.676725171029584E-002
H 3.86305757086124 -2.56097384992049 0.954849294738547
O 3.83751461106842 -1.73385279924131 4.36967447661305
H 3.36065836605281 -2.50152689287094 4.05421220064404
H 4.32844958145740 -2.05106512145927 5.12769231115407
O -2.82752989884507 3.22679551458482 3.07048792537964
H -2.49991139994819 3.69573027651773 2.30302577762804
H -2.05078825032579 2.81647177304061 3.45067035340692
O 1.20232327949704 -1.47118476834405 0.300359024253861
H 1.70239382280198 -0.714001428418326 0.605046866902086
H 1.85252143156759 -2.16792368774558 0.210753883579638
O -2.06825467823340 -0.371554045993389 2.48167521379214
H -2.95384242747553 -1.949806753250533E-002 2.39210531693941
H -1.57963412059133 0.319011321819029 2.92956053776208
O -1.83092733632729 4.09736928526832 0.598868658642962
H -2.34294928041647 3.41702065735148 0.161614598326969
H -1.99774936443331 4.88917807696405 8.755555658910236E-002
O 2.38144455557541 -3.72379474073574 3.23195581117027
H 2.68833221999753 -3.75609090227086 2.32586047436755
H 1.48409434649797 -3.39646957751976 3.16988585229867
O -1.09204761050163 0.119579671888945 -3.687422771833516E-002
H -0.394788080273016 -0.517637194291285 -0.191844073045834
H -1.47907871277653 -0.146278052761609 0.797247128030038
O -0.518420977520915 1.66356486265579 3.48263749420670
H -0.172339612903114 1.96115461390976 2.64126963826444
H 0.210504325362783 1.19562496414460 3.88998500456764

[[category: xyz file]]

ClustersTIP4P/2005n15.xyz

Carl McBride — Fri, 05 Feb 2010 15:04:32 GMT

New page: 45 O -1.70151612227744 -0.892070001842432 -5.21925314165320 H -1.62347303538583 5.150958663936500E-002 -5.07854537076276 H -2.22003243852201 -0.9732654352244...

New page

45

O -1.70151612227744 -0.892070001842432 -5.21925314165320
H -1.62347303538583 5.150958663936500E-002 -5.07854537076276
H -2.22003243852201 -0.973265435224486 -6.01974047533567
O -2.09727362890061 -1.68813425728686 -2.57109233707314
H -1.24300066826664 -2.09197652123808 -2.41824936348119
H -2.12827182969752 -1.54275991893142 -3.51668064775336
O -1.43065138396953 1.78999934212120 -4.56449239051282
H -1.68186534308040 2.63283140518946 -4.94232502569929
H -0.507646338436454 1.89584843538867 -4.33408081229908
O -2.40351014578445 0.425244873159279 0.807276824579766
H -2.46679991410123 0.782321354329781 -7.856889100579989E-002
H -2.59982341244970 -0.506033550001529 0.705230561118814
O 2.07415928710151 -0.739394973650065 -1.44472235066667
H 1.56393958971237 5.479345698048965E-002 -1.28606411089099
H 2.50065074010495 -0.586209199508561 -2.28785401245840
O -1.97716935201818 0.972247505620392 -1.94046512231217
H -1.94263495332712 1.37492164220715 -2.80815905166236
H -2.06011663874684 3.460080685893718E-002 -2.11416099424384
O 0.123455323091850 0.859345262200523 1.67992593976974
H -0.792534631885816 0.692014312140667 1.45812739258765
H 8.583203883309797E-002 1.34929770761084 2.50136548697820
O 0.828455855439224 -2.02592299805209 -4.80059951476803
H -3.079384759518322E-002 -1.67545038565099 -5.03531367239818
H 0.677868528028432 -2.50471313983731 -3.98554411974719
O 0.369307611916708 -2.77343564721338 -2.12559935860445
H 0.180534351457094 -3.24402206969792 -1.31372195707843
H 0.985110889284814 -2.08747845815500 -1.86776045858772
O 0.546972281431126 1.48240351718183 -1.00298263367637
H -0.351112934325092 1.32174099858940 -1.29257258578046
H 0.501286089492932 1.44550927477762 -4.758563412926775E-002
O -2.70127236695923 -2.23007453856848 0.138149203908918
H -2.71514266514503 -2.15634570332682 -0.816106272199105
H -1.92510841632283 -2.75751732643954 0.326843314191394
O 1.41456214680892 -1.56493539318060 1.17197619364044
H 1.87080733979080 -1.32740719099458 0.364726221793309
H 0.999503462967042 -0.752296347322269 1.46107117822840
O 2.74141267222373 -0.226560323666854 -4.10401403142502
H 3.51973660942779 -0.368510254698724 -4.64280332776936
H 2.10384019633133 -0.860955363206707 -4.43154435336737
O 1.13084371441075 2.02204927062486 -3.70519642740920
H 1.08338638337502 2.03044761073263 -2.74921049152185
H 1.75433264834888 1.32477094408913 -3.90841139880704
O -0.270482454051783 -3.57694579573786 0.462790661601209
H 0.313940669554487 -2.89832955246431 0.800668519649910
H -0.117164665334321 -4.33096993762442 1.03215266341995

[[category: xyz file]]

ClustersTIP4P/2005n14.xyz

Carl McBride — Fri, 05 Feb 2010 15:02:26 GMT

New page: 42 O -4.65012610489678 1.64935343242974 -3.01391099487522 H -4.76738005155040 0.699635085029646 -2.99114231889740 H -5.44958420513622 1.980116212033...

New page

42

O -4.65012610489678 1.64935343242974 -3.01391099487522
H -4.76738005155040 0.699635085029646 -2.99114231889740
H -5.44958420513622 1.98011621203392 -3.42341626906602
O 2.12553538846540 -2.09199521596494 -2.11916210137764
H 3.07994569140800 -2.16444012910048 -2.10996709198105
H 1.89203775563424 -2.11504358188001 -3.04715965972082
O 0.149750303952304 -0.265445306413944 -1.39743155211473
H 0.943654939029731 -0.785778958067511 -1.52072048657134
H -0.513629434854152 -0.900233474700332 -1.12687075756997
O -2.01301329602106 2.20361182910683 -3.73820328026326
H -2.94899263593249 2.06791813692987 -3.59068468088555
H -1.65504519899099 2.37441601367551 -2.86704507876223
O -4.09975501820261 -1.04411675344804 -4.970609076211142E-003
H -4.66621287635215 -1.13473706653007 0.761283457012548
H -3.92545721447725 -0.104824762643906 -6.482603178564836E-002
O 0.207621756038138 -4.07303892849804 -1.60639193734031
H 0.957542979392163 -3.48015648839790 -1.65476973166895
H -0.478764480367516 -3.55772656990241 -1.18264797272076
O -0.660408439924361 -4.23495670872422 -4.17615383587619
H -0.694817108404882 -5.14296751150384 -4.47709280904004
H -0.354267381160048 -4.29352100976725 -3.27112360721970
O -1.76887433109717 -2.18042477839261 -0.989522299073989
H -2.53418254407495 -1.87758729638667 -0.500825420998166
H -2.06983826474431 -2.23596523313048 -1.89647753971773
O -0.682992490799378 -0.173508781858548 -4.02176852203739
H -0.340704182897179 -0.157182186495968 -3.12801016735906
H -1.12556897895307 0.668967479294568 -4.12468422310877
O -0.997568537006843 2.23775547276400 -1.11640531492922
H -0.521585720032563 1.40757822855718 -1.13826718004627
H -0.381502096671744 2.85739259973822 -0.725580786569016
O -4.86549582100908 -1.04100758194743 -2.70860518586664
H -4.70965802746359 -1.16523576947248 -1.77238203964182
H -4.15956267973371 -1.52614089306394 -3.13584740111956
O -3.62491038925877 1.59618658629379 -0.421538774404693
H -4.05151651682421 1.75026593762436 -1.26444956767832
H -2.71984326677301 1.87742467637965 -0.555667371207157
O 1.17640434917755 -2.17101665178529 -4.65771115676151
H 0.583796301817410 -2.92256375997677 -4.67269402608024
H 0.598211059971056 -1.40881977616257 -4.68902062988960
O -2.48782766145402 -2.19890203745930 -3.62769279884536
H -1.94049213020889 -1.45831278861576 -3.88881196844801
H -2.01548778526668 -2.96937927664682 -3.94311585643202

[[category: xyz file]]

ClustersTIP4P/2005n13.xyz

Carl McBride — Fri, 05 Feb 2010 15:00:44 GMT

New page: 39 O 3.19791540524228 4.21538909576447 -1.83939639443159 H 2.25321450440584 4.35929184032447 -1.78404255023890 H 3.28688004679254 3.378525443432...

New page

39

O 3.19791540524228 4.21538909576447 -1.83939639443159
H 2.25321450440584 4.35929184032447 -1.78404255023890
H 3.28688004679254 3.37852544343286 -2.29544064662653
O 0.113907633800529 -1.00054360644192 -2.10081772067187
H 0.118047613528793 -5.640787238201350E-002 -1.94326640763701
H 0.371415178328398 -1.38482161060382 -1.26281287580009
O 5.14939293049087 0.368049476407673 -0.967689428256353
H 6.07030965688823 0.120336290429858 -1.05004475919669
H 4.67343219014209 -0.461577528438800 -1.00526929621937
O 1.12557017241820 3.75150452815539 1.36765360789267
H 1.08251852263251 2.80612828443025 1.51132738159855
H 2.06197609082049 3.94912762717916 1.34973973858989
O 0.463740762143576 4.33247775128551 -1.19784984709270
H 0.616541975083904 4.21492942459920 -0.260264640182298
H -0.262284876333331 4.95436622986064 -1.24656670751820
O 1.31312004508212 0.951655770663916 1.13461905278260
H 2.25628858936278 1.07511305849090 1.24149858853158
H 1.13996073595924 1.19997233817883 0.226551557514932
O 3.29243138873842 1.50775872697237 -2.68350430316101
H 4.00404225503456 1.20085100756641 -2.12167740211560
H 3.04521149401702 0.739863689675389 -3.19872403817571
O 3.59481391001071 -1.82780119775019 -1.23723120518001
H 3.20746252153775 -1.67313376824681 -2.09878139414110
H 2.84703915492095 -1.86298809926352 -0.640719145274801
O 3.84015170870709 4.18121719799641 0.803567907029614
H 3.69451321658156 4.22934942305221 -0.141262532003013
H 4.41015773263980 4.92553216604820 0.996752277552910
O 0.829238810344292 1.60930279187664 -1.47835647241348
H 1.68946477973814 1.60807321662974 -1.89816787021627
H 0.561213809292234 2.52820010956737 -1.48306373826975
O 1.29280540110472 -1.67566153302521 0.357185708459608
H 1.27829489767082 -0.794881342575526 0.731682092155787
H 1.03683618371983 -2.24816394537666 1.08034031682710
O 3.97499692294049 1.45367885523830 1.28536565799832
H 4.47195235213830 1.08558807990280 0.554765683659602
H 4.05853432783950 2.40129588137596 1.17918037767776
O 2.36527304449848 -0.986564804476314 -3.60312559598866
H 1.51527815733486 -1.02945976864726 -3.16506104156261
H 2.23617320469330 -1.46088603969775 -4.42445648983126

[[category: xyz file]]

ClustersTIP4P/2005n12.xyz

Carl McBride — Fri, 05 Feb 2010 14:59:12 GMT

New page: 36 O 2.64535513478178 -3.14040494613457 2.38427789646726 H 1.86732865495130 -2.72200907644950 2.75285832583522 H 2.93063724172850 -3.754753105376...

New page

36

O 2.64535513478178 -3.14040494613457 2.38427789646726
H 1.86732865495130 -2.72200907644950 2.75285832583522
H 2.93063724172850 -3.75475310537603 3.06060791849252
O -1.01067400962660 -2.33826871718722 0.795479204531287
H -0.262402795742301 -2.83065111563247 0.458015718842207
H -1.76707795312652 -2.89536734867324 0.611832726061988
O 3.34184839595391 1.25248584599600 -2.20398522682016
H 3.82738478979290 1.44418065891278 -1.40165153753705
H 3.93864748016778 1.49941471771804 -2.91044741646060
O 1.07382419343598 2.49664076608264 -1.12315278320763
H 1.78768983152611 2.14375580048251 -1.65428355035218
H 0.513520867948603 1.74193389660661 -0.942294925724215
O 1.23715046751665 0.696744786864794 2.12870827452272
H 0.745160784930187 0.520516364495155 1.32675968803006
H 1.53717632559274 1.60060005647653 2.03246911367431
O 2.42745182219242 -1.12800954490092 -1.07177597342449
H 2.76734852731230 -0.440691273502150 -1.64474688337547
H 2.89732249880104 -1.00677970258016 -0.246696151471338
O 3.50083592368580 -0.670486597412581 1.40835072542985
H 2.75470142985097 -0.185386240401226 1.76076071498363
H 3.42625314599225 -1.54168269228449 1.79782038220873
O 7.130574162462011E-002 9.318634839762460E-003 -0.254726231598450
H 0.839559038912537 -0.420783183017982 -0.630267357817286
H -0.494034819438982 -0.710658233489373 2.501507583981294E-002
O 4.45460021269013 1.70650031104537 0.230961455189971
H 3.83542705500978 2.29483902777397 0.663065603754070
H 4.38031812561338 0.883307291165200 0.713731859792502
O 1.29573512719520 -3.49760409859428 -4.697467023500747E-002
H 1.83572837004544 -3.54045607596464 0.742203919002900
H 1.73105392499743 -2.84946384443085 -0.600728762962986
O 2.26021374576052 3.13375587095108 1.23478596559484
H 1.80443263815060 3.01604796351425 0.401335144926509
H 2.13453683900990 4.05827520771235 1.44856424106762
O 0.412583719708989 -1.79796877803916 3.14972373533479
H -0.222102410616005 -1.99057140440054 2.45957187936990
H 0.611850019560317 -0.868209433422545 3.03984952160992

[[category: xyz file]]

Gauss theorem

Dduque — Fri, 05 Feb 2010 14:35:24 GMT

Some math...

New page

{{stub-general}}
Also known as '''divergence theorem'''. For a scalar field <math>A</math>:
:<math> \int_{\partial\Omega} A \cdot d\vec{S} = \int_\Omega \nabla A dV .</math>

It trivialy generalizes to vector fields, by applying it to each Cartesian component.

[[category: mathematics]]

Continuity equation

Dduque — Fri, 05 Feb 2010 14:32:53 GMT

Some hydrodynamics ...

New page

{{Stub-general}}
The '''continuity equation''' expresses the conservation of mass. It is a direct consequence of [[Gauss theorem]].

If the mass enclosed in a region <math>\Omega</math> is <math>M</math>, by definition of mass density <math>\rho</math>:

:<math>M=\int_\Omega \rho dV .</math>

The net loss of matter in this region must be caused by an outward flow <math>\rho \vec{v}</math> across its boundary:

:<math>\frac{\partial M}{\partial t}= - \int_{\partial\Omega} \rho \vec{v} \cdot d\vec{S} .</math>

According to [[Gauss theorem]],

:<math>\int_{\partial\Omega} \rho \vec{v} \cdot d\vec{S} = \int_\Omega \nabla( \rho \vec{v} ) dV .</math>

Since the region is a general one, and it does not change with time, the resulting equation is

:<math> \frac{\partial \rho}{\partial t} + \nabla (\rho \vec{v}) =0 .</math>

As a direct consequence an incompressible fluid, with constant <math>\rho</math>, implies a [[solenoidal]] velocity field:
<math> \nabla \vec{v} =0 </math>.

ClustersTIP4P/2005n11.xyz

Carl McBride — Fri, 05 Feb 2010 14:27:36 GMT

New page: 33 O -0.848521835035485 0.710378809139455 -1.96358387325394 H -1.67964638257881 0.401956906529468 -1.60255789571031 H -0.724373887385544 0.1908597048718...

New page

33

O -0.848521835035485 0.710378809139455 -1.96358387325394
H -1.67964638257881 0.401956906529468 -1.60255789571031
H -0.724373887385544 0.190859704871879 -2.75788798843611
O -2.21051441576273 1.04927371464648 2.53325732351725
H -2.38341510449512 0.130066405125999 2.32979943116605
H -2.74551658925154 1.53820775943760 1.90799896555117
O -0.768969450823316 -1.19110771971337 -3.96272772545586
H -1.01841597415155 -1.47465505519317 -4.84227828144555
H -1.27777847129811 -1.75133524639565 -3.37664723692981
O -3.19265541920086 -0.157133929972215 -0.741224324356430
H -3.45881680163457 0.721785648965640 -0.471242228170984
H -3.08616179411428 -0.638309600638170 7.936139436836731E-002
O -2.25891853477191 -2.48105301545822 -2.06405851029603
H -1.68732842476551 -2.69887699779232 -1.32780495420072
H -2.78377762635424 -1.74447759185635 -1.75067149823412
O -0.651039373528783 -2.78479534072935 0.221594685397813
H -0.118503230269142 -1.99202015885854 0.157216062145571
H -1.463157814150673E-002 -3.49644961954452 0.290624718096444
O 0.671361441290401 -0.435244327508169 2.713300147247136E-002
H 0.278453902942124 -3.365143098548357E-002 -0.747837095867820
H 0.679997948726180 0.263511671396661 0.681271598968315
O -2.69806293590125 -1.54766204468685 1.59703608551268
H -3.28269905908271 -2.21417785148145 1.95785338382903
H -1.96326864303676 -2.04324958434016 1.23550852402649
O 0.310292616655072 1.71307700910905 1.77587547864923
H -0.546970960282783 1.47615523950038 2.12971029143793
H 0.786913528465004 2.07428717040682 2.52326531387627
O -0.907247836154830 3.01200266864185 -0.387158171549820
H -0.771633180925995 2.37298243796982 -1.08679639954986
H -0.363705734500597 2.69641254988004 0.334781369318536
O -3.42552896375636 2.38404789323544 0.385232419827930
H -2.57075379308369 2.69833043322688 9.058392983004449E-002
H -3.99457986970335 3.15196609815823 0.333131201136902

[[category: xyz file]]

ClustersTIP4P/2005n10.xyz

Carl McBride — Fri, 05 Feb 2010 14:26:04 GMT

New page: 30 O -1.36402445618694 -0.183196701278461 2.42464562435162 H -1.87963012066142 -7.414512412006920E-002 3.22370156249431 H -1.52745514133739 0.6153032956379...

New page

30

O -1.36402445618694 -0.183196701278461 2.42464562435162
H -1.87963012066142 -7.414512412006920E-002 3.22370156249431
H -1.52745514133739 0.615303295637953 1.92272929061088
O 6.966260535035761E-002 0.885854383434441 -2.69107142732923
H 0.223138943398883 0.968066363304289 -3.63230362186207
H 0.715850945587971 0.243485922935047 -2.39775380103207
O -1.81224484519578 -1.92735596144317 0.284663719296967
H -1.76333345559781 -1.42844338031163 1.10009351538996
H -2.06948734958463 -1.28368149594390 -0.375443329900345
O -1.79586364387227 2.00806051392803 0.792596069010882
H -2.26994070328765 2.83933564973240 0.814146714697263
H -0.945328656942116 2.22665326949925 0.411755835816560
M -1.74619462509796 2.14657774041209 0.745192202700623
O 0.558505472298465 2.47633858968651 -0.454472734475601
H 0.422526303374777 2.06102390643776 -1.30609190963361
H 1.32122219995245 2.02872459836831 -8.822589403463527E-002
O 1.92744531738005 -0.786591256119932 -1.64374770905899
H 1.55608249741117 -1.53084627746138 -1.17003264791696
H 2.30884210009444 -0.234014391021451 -0.961525500176102
O -2.28379839870749 0.245201999554153 -1.33421996649144
H -1.53389921397848 0.435984797547862 -1.89767801881873
H -2.23190268544580 0.898271976516820 -0.636338687092821
O 2.62013501860533 0.860676248786964 0.502737840799488
H 2.18834459336621 0.268743309174384 1.11869584559643
H 3.47345032290487 1.03809439118754 0.898474665211019
O 1.30195029334562 -0.934106126067980 2.04574405633734
H 1.18113440357378 -1.65370392191708 1.42621651620070
H 0.413050184179622 -0.669580135915692 2.28262891541162
O 0.752864941844145 -2.72612504927020 -2.274456489633440E-002
H -0.177486690338615 -2.50475945061677 1.818161532714824E-002
H 0.769777176380366 -3.68108847139317 -8.591638401041507E-002

[[category: xyz file]]

ClustersTIP4P/2005n9.xyz

Carl McBride — Fri, 05 Feb 2010 14:23:17 GMT

New page: 27 O 0.413626777037068 -3.19537120666443 0.780990340215319 H 1.06099111512571 -2.52212066757452 0.571502953038431 H 0.931681583893620 -3.982748579959...

New page

27

O 0.413626777037068 -3.19537120666443 0.780990340215319
H 1.06099111512571 -2.52212066757452 0.571502953038431
H 0.931681583893620 -3.98274857995910 0.947987133946272
O -1.24679287211305 0.683867903922074 1.78594017273083
H -1.50899266303083 -0.178232726481542 1.46303831039436
H -1.51895051410828 1.29088832464964 1.09769002436664
O 2.13056159945995 -1.17961714816575 0.167313715993842
H 1.91160746171782 -0.819649826975103 -0.692171277034213
H 2.00125012530613 -0.449904544534037 0.773143641594415
O -1.88200971048366 -1.73670064259108 0.553357218769925
H -2.61606663447936 -2.32020290652874 0.745496179716416
H -1.10580347823682 -2.28922542696640 0.645292455062511
O -1.63016344088918 2.27979108764343 -0.475537273628206
H -2.01567754342188 3.13460338771514 -0.667648305051534
H -0.687134361161579 2.41568596504317 -0.567518668946061
O -1.46254281793220 -0.206032180806545 -1.74076858177155
H -1.67145870296371 0.661840694584435 -1.39525061531815
H -1.66095598788445 -0.805035332380751 -1.02100523288966
O 1.44971066222929 1.01221075496880 1.74992865527776
H 0.507872287394217 0.871318750997906 1.84647791164514
H 1.74466936473559 1.26949901468077 2.62344680347514
O 1.20968280953808 2.217334288588990E-002 -2.17363031185763
H 1.39500465546129 -0.172755850621048 -3.09226531170379
H 0.267457058472815 -0.120316732303410 -2.08341361438954
O 1.07189088281049 2.36828005349614 -0.663167034478293
H 1.24962206554415 1.65483772345626 -1.27606466735948
H 1.33926435957135 2.02458270541525 0.189250349698603

[[category: xyz file]]

Conferences

Dduque — Fri, 05 Feb 2010 14:20:24 GMT

Added SPH conference

←Older revision		Revision as of 14:20, 5 February 2010
Line 17:		Line 17:
	*[https://www.cecam.org/workshop-382.html Advances in the Implementation of Polarizable Force Fields for Molecular Simulations] June 7-9, 2010 CECAM-HQ-EPFL, Lausanne,(Switzerland)		*[https://www.cecam.org/workshop-382.html Advances in the Implementation of Polarizable Force Fields for Molecular Simulations] June 7-9, 2010 CECAM-HQ-EPFL, Lausanne,(Switzerland)
	*[http://liblice.icpf.cas.cz/2010/2010.php Eighth Liblice Conference on the Statistical Mechanics of Liquids] June 13-18, 2010 Brno (Czech Republic)		*[http://liblice.icpf.cas.cz/2010/2010.php Eighth Liblice Conference on the Statistical Mechanics of Liquids] June 13-18, 2010 Brno (Czech Republic)
		+	*[http://www.mace.manchester.ac.uk/5thspheric 5th International SPHERIC SPH Workshop] June 23-25, 2010 Manchester (UK)
		+
	====July====		====July====
	*[http://ismc2010.ugr.es International Soft Matter Conference 2010] 5th-8th July 2010, Granada, Spain		*[http://ismc2010.ugr.es International Soft Matter Conference 2010] 5th-8th July 2010, Granada, Spain

ClustersTIP4P/2005n8.xyz

Carl McBride — Fri, 05 Feb 2010 14:02:48 GMT

New page: 24 O -0.108762473528292 2.47036958435624 -3.529935467459282E-002 H -0.370111860073716 1.98330647893767 0.746172250370887 H -0.228499838591095 3.3895178...

New page

24

O -0.108762473528292 2.47036958435624 -3.529935467459282E-002
H -0.370111860073716 1.98330647893767 0.746172250370887
H -0.228499838591095 3.38951781269268 0.203575796301379
O 0.874902640823506 -0.840647107953836 -2.15491591039080
H 1.39984800631732 -0.250716500321186 -1.61394818360413
H 1.41867910829560 -1.00805555522009 -2.92466483387656
O 1.51469152625842 -0.755927422873563 1.80279967957523
H 2.01858851797896 -1.28850659144001 2.41816874846322
H 1.05932857189737 -1.39234852859947 1.25157867491177
O -1.44184711877150 0.649499712964069 -1.69118140006572
H -1.04274998669054 1.39871088086636 -1.24887387689294
H -0.700023002660004 0.142818084968011 -2.02163948909771
O 2.11949043885279 0.830843129688501 -0.422285300198582
H 1.47104742352004 1.52718651336901 -0.318076913441316
H 2.08022086744667 0.341421297250068 0.399393475658621
O -0.774048439324491 0.831020413512656 2.01770234094852
H -1.40017584172763 0.233496511455603 1.60884845209529
H 2.221876729568484E-002 0.310047330747555 2.12151670746653
O -2.28083159753501 -0.873795059015635 0.387415463709633
H -2.08906486677053 -0.340241567597642 -0.383803073909618
H -3.20876479455747 -1.09295724991096 0.302918387158684
O 9.640502712068616E-002 -2.31136314590767 9.576451255370400E-002
H 0.362703989440284 -1.97362876626170 -0.759368337635470
H -0.793243335881459 -1.98005181372396 0.218199929710120

[[category: xyz file]]

ClustersTIP4P/2005n7.xyz

Carl McBride — Fri, 05 Feb 2010 14:01:02 GMT

New page: 21 O 0.630113822202414 2.56931989838901 1.16860327824360 H -0.213755409632353 2.20538365152242 0.900896409113827 H 0.404694642404257 3.295482333897...

New page

21

O 0.630113822202414 2.56931989838901 1.16860327824360
H -0.213755409632353 2.20538365152242 0.900896409113827
H 0.404694642404257 3.29548233389752 1.75007223754881
O -0.870589469499348 -1.20463774968741 1.59282477631913
H -0.834621751240614 -1.68133292734928 0.763548060839201
H -1.26022491604611 -1.82460634140778 2.20931078919743
O 1.67520296285735 -0.684070380572568 -1.38236984824203
H 1.74102538763867 -0.417871427067684 -0.465288954564259
H 2.58310870514713 -0.762011669593335 -1.67539571498938
O 1.64026407429471 1.638115999732074E-003 1.23337304567293
H 0.844936408459520 -0.435321995608430 1.53792452706899
H 1.43340015921485 0.935140405568933 1.27823545763326
O -0.636268647199553 -2.27317847026927 -0.897916139797272
H -1.12583355940658 -1.63488971008877 -1.41670848299730
H 0.282724345126353 -2.06832543904315 -1.07030800634948
O -1.63121540537353 1.23487545800059 0.439331073424154
H -1.50639497933647 0.422371868241196 0.929728481525000
H -1.45986594684300 0.994373723717017 -0.471179837475815
O -0.831367726232541 0.350969268584401 -2.07841219405342
H -0.809670284494421 0.890350154651576 -2.86887365469993
H 8.328047242126468E-002 0.114857902025899 -1.92380968669591

[[category: xyz file]]

Water clusters: TIP4PQ/2005 model

Carl McBride — Fri, 05 Feb 2010 13:32:54 GMT

Added energies and removed stub template

ClustersTIP4PQ2005n19.xyz

Carl McBride — Fri, 05 Feb 2010 13:25:54 GMT

New page: 57 O -0.204593477173132 2.82941224926253 1.79772915233036 H -6.997985706647361E-002 2.61444701823532 0.874744340574929 H -0.521762699721971 2.015847387139...

New page

57

O -0.204593477173132 2.82941224926253 1.79772915233036
H -6.997985706647361E-002 2.61444701823532 0.874744340574929
H -0.521762699721971 2.01584738713986 2.18983594822542
O -1.20321350275505 5.562161139805145E-002 -1.79290503314651
H -1.93388187169670 0.464508949006542 -2.25676570163608
H -0.681827245794960 0.790908273304698 -1.47081539364326
O 2.04021989461287 0.358717845459994 2.93672562591030
H 1.09226751192929 0.276509279940301 3.04093633514747
H 2.20423327654876 1.30124729085395 2.96786555383762
O 2.78922950282424 0.779086851453623 -3.18654934398062
H 3.41600501884499 0.340096398439381 -2.61150875873530
H 2.71834493078486 1.66542373001781 -2.83212847108528
O 1.02863139276732 -2.73600999440763 0.266139954051997
H 1.16642695963470 -3.06889447943936 -0.620670139134175
H 1.77859490839080 -3.06158755249375 0.763920848527020
O 0.440469719967576 1.89993694269556 -0.692903511754901
H 1.06091164740226 2.45047110655961 -1.17060194078692
H 0.969440586618670 1.17446297511005 -0.361076471581657
O 4.33344660561798 -1.14224040508022 2.57945371814483
H 3.56937856275682 -0.651564167841666 2.88222210501465
H 4.83815124454692 -0.509310674016172 2.06866508967039
O 1.92788156988354 -0.158542738056787 0.261477910390494
H 2.03101078769226 1.818660614112730E-002 1.19655167396936
H 1.56081347241895 -1.04173533318043 0.223219685882639
O 3.94172640891116 2.93394071704402 0.456517779434460
H 3.41951676618592 3.03227765251567 1.25267026242176
H 4.54032765640122 2.21243161161531 0.649735266445355
O 4.23599170635911 -3.11629245335225 -1.22414874741459
H 3.42084646346770 -3.31120897115055 -1.68650967145651
H 4.04339231488969 -3.30896961508938 -0.306536178979228
O 3.44798388194806 -3.41512861534799 1.41825852443235
H 3.78893249739885 -2.62601439859911 1.83931034374560
H 3.73866564965375 -4.13238065630094 1.98153950198470
O 2.31472947109044 3.08031167897356 2.69035976337608
H 1.41124086316709 3.10311390136292 2.37505002041394
H 2.36118339117650 3.78477765955698 3.33673547107965
O 4.21776259479672 -0.414835356091872 -1.17280556601707
H 3.40041494716732 -0.318906629112825 -0.683957591433082
H 4.32929388756603 -1.36046441922594 -1.27067428261948
O 5.53446028056356 0.700074097017209 0.885644175375653
H 6.47566487757607 0.739256753453069 0.715848810311838
H 5.16680690362874 0.285801081842909 0.104977342900480
O -1.25922334589816 -1.22432547060077 0.676046295126804
H -1.34728599478409 -0.833002085563993 -0.193058312037692
H -0.579116321924051 -1.88977527789433 0.571821394483735
O -0.726620542706115 0.311150448010881 2.83628108095604
H -1.38888292223901 8.188321372776378E-002 3.48826031064024
H -0.942411387669464 -0.227799748999482 2.07522994182510
O 0.821543145320964 -1.12479111359806 -3.26576577253009
H 8.672838965190743E-002 -0.720249258412041 -2.80465298561816
H 1.47613765692932 -0.429447016862950 -3.33083844350532
O 1.70294466664697 -3.46618158927158 -2.29429118233517
H 1.41652207159656 -2.64719949276454 -2.69859584795941
H 1.44233447969216 -4.14508279160812 -2.91671172177887
O 2.55642424699012 3.21180245360575 -1.85988510898962
H 3.09378567690480 3.12941312242744 -1.07204849410805
H 2.81083301052865 4.05403772615648 -2.23690999769883

[[category: xyz file]]

ClustersTIP4PQ2005n18.xyz

Carl McBride — Fri, 05 Feb 2010 13:24:16 GMT

New page: 54 O 1.25190175384096 -2.41608019052784 -2.72502588635826 H 1.90645463773086 -2.64972031242962 -2.06684304274325 H 1.76340572125999 -2.179324964526...

New page

54

O 1.25190175384096 -2.41608019052784 -2.72502588635826
H 1.90645463773086 -2.64972031242962 -2.06684304274325
H 1.76340572125999 -2.17932496452607 -3.49868116765313
O 1.76612543205777 -1.33879625762688 2.32669809853587
H 1.91733276381984 -2.22635011875546 2.00171144278345
H 2.21622825091614 -0.773452106805474 1.69898376574763
O 2.75530233884202 1.08190805196356 -3.50268075697297
H 3.49150389632810 1.14726541958516 -2.89443120189491
H 1.98729328067234 0.982460837470604 -2.94009371650819
O 4.82017895137064 0.738672713113832 -1.66512664110190
H 5.68351614556735 1.14759909672789 -1.60462918742918
H 4.99121014413717 -0.130522587041143 -2.02772793907167
O -1.57231827191647 -0.506659111670406 -0.640207979721342
H -1.62071756438270 -1.37745927146209 -1.03466511325495
H -1.47859482292954 -0.672955069258731 0.297765052726703
O -1.25377350626700 -3.05164712864624 -1.78352537567571
H -0.402228313005411 -2.90215419064736 -2.19432275312784
H -1.80149047786868 -3.40063048520666 -2.48669575038110
O 3.16454643107990 -2.70275953098843 -0.806129512219481
H 2.89810982656734 -3.27718051676945 -8.829672746373973E-002
H 3.11025759834294 -1.82004580773295 -0.439931416352638
O -0.713000044037919 -3.80081953191811 0.820685287282499
H -0.858980253754406 -2.93472336010491 1.20120997707497
H -0.957769763928796 -3.70301447730270 -9.950697280026422E-002
O 1.22568740166228 -2.40268432127058 4.84737791718448
H 0.273426010259500 -2.30558308912472 4.84857506354196
H 1.52197062467545 -1.85384914451764 4.12127321363306
O 0.841828195454304 9.753374358201507E-002 -1.73797551123965
H 0.944274414187195 -0.767767665099384 -2.13419525380850
H -3.812328763414075E-002 8.640431408940510E-002 -1.36142091598205
O 4.98223455474620 -1.74922975986915 -2.69242377820048
H 4.51526141778761 -2.27594823953101 -2.04378245008319
H 4.39618931580569 -1.72506899465395 -3.44886219297024
O 2.99046909694647 -1.36396189467657 -4.60047880282995
H 2.90022069686980 -0.456380034674481 -4.30999260061245
H 3.08587896795062 -1.30335816706185 -5.55098181950806
O -0.937840213724579 -1.34304748820826 1.94269942980489
H -1.27790364515754 -1.56381345114595 2.80979290354935
H -3.271138483229685E-003 -1.19098271910799 2.08301617720526
O -1.10296063799344 -4.88299305618481 3.36232705115107
H -1.09321269409353 -4.71445427121229 2.42013201001059
H -0.189829147759097 -5.06704778109441 3.58265993517174
O 1.62258601191185 -4.90422761170896 3.93157758709468
H 2.12719411916793 -5.42328154079952 4.55782475617977
H 1.54565761506827 -4.04244570026371 4.34102330860715
O 1.95241193259059 -3.89508700471665 1.37707146592460
H 1.98976887646183 -4.37393131131834 2.20504756991538
H 1.03854290094043 -3.96425028441106 1.10086199155285
O 2.85612240146363 -0.142749972045114 7.706053311596389E-002
H 2.09941420798340 5.566362651182108E-002 -0.474534058796960
H 3.59196658869676 0.283033631322559 -0.362795687959119
O -1.52434103688012 -2.43705172368708 4.41623589443046
H -1.46791091392347 -3.33884807539363 4.10030738784733
H -2.26758643841005 -2.44013761030258 5.01940136957672

[[category: xyz file]]

ClustersTIP4PQ2005n17.xyz

Carl McBride — Fri, 05 Feb 2010 13:22:33 GMT

New page: 51 O 4.42790893483568 1.36055290506955 -1.67596385893291 H 5.28561212850249 1.76085278947428 -1.53335574514087 H 4.28429636008568 0.8181337506081...

New page

51

O 4.42790893483568 1.36055290506955 -1.67596385893291
H 5.28561212850249 1.76085278947428 -1.53335574514087
H 4.28429636008568 0.818133750608140 -0.900471286920097
O 0.378453979653224 -1.66550786576350 -0.525411313453014
H 1.22177860215258 -2.01452878653646 -0.813889766633003
H -9.128836665047824E-002 -1.47185474503945 -1.33662795339757
O -1.03881447546810 2.90667852471187 -3.70795845807030
H -0.803385737659923 3.34000257604751 -2.88757110081269
H -1.32743221399543 3.61737816262034 -4.28052955905614
O 1.78982087962744 2.11290699194552 -1.56710817342495
H 1.45929579383111 1.62900717709132 -2.32396085185279
H 2.74156796610316 2.02954774316386 -1.62593468978918
O 0.764100473268177 0.755638932378048 -3.70480663380183
H 0.166697787166986 3.273945198525841E-002 -3.51308232160611
H 0.190402831903347 1.48641128274801 -3.93518594760235
O -3.16508333714304 -0.239442376479437 1.34396354059506
H -3.50923359034783 -0.343615196065771 2.23106019084153
H -2.72009186044402 -1.06681810290934 1.16048647668838
O 3.70578368377905 -0.230658017519410 0.373002424492399
H 2.86144391840926 7.852276649698414E-002 0.701224062125124
H 3.50088630298574 -1.04449297558046 -8.734696931823505E-002
O 3.24930012012216 -0.524506448807889 -3.36167109627641
H 2.45719227152769 -8.693600824048647E-002 -3.67364722635159
H 3.75679076181821 0.169355415680707 -2.94067133190671
O -1.10264577870276 -1.05684440452027 -2.72109545231861
H -1.72987232806078 -1.77626141186946 -2.64858431305598
H -1.61259301640846 -0.272521987921478 -2.51855162600696
O -4.43819262863796 -0.510718167197563 -1.11587401207329
H -3.96291738105218 0.174082750974875 -1.58639816820394
H -4.18371725894343 -0.393865448374503 -0.200549169013461
O 2.92419864429936 -2.28324199509271 -1.34127923467033
H 3.37701776818092 -3.09829394379511 -1.55779020890387
H 3.04410897544230 -1.72978369856977 -2.11298984525899
O -0.375563165319906 3.79471280314107 -1.25287760534539
H 0.496536435418715 3.40073180811003 -1.27416379678256
H -0.835068145111296 3.32309923398211 -0.558134735693548
O -1.98335072738773 -2.54636977790146 0.592709702300327
H -1.07804105988692 -2.35665553919814 0.346427844335139
H -2.40906971411845 -2.79199644935873 -0.228668847824892
O -1.43988329429044 1.69949673727439 0.353761317240899
H -2.05059814038731 1.12646660273588 0.817329739016652
H -0.573547077586597 1.36680873610155 0.588307887249690
O -3.16853629658214 -2.75113494580389 -1.91491203910545
H -3.70631951093809 -1.99547480327546 -1.67827137617766
H -3.79210269128890 -3.39183102717158 -2.25682624283572
O -2.48546216164231 1.18106377776723 -2.12211649652936
H -2.12594854240423 1.43186496500156 -1.27118726206612
H -2.13037533366792 1.82722299257131 -2.73254540616821
O 1.08604640011007 0.677457376926749 0.622000593204335
H 1.35154125407181 1.19437914764151 -0.138615082075208
H 0.817980297730576 -0.165949162444948 0.257257102378066

[[category: xyz file]]

ClustersTIP4PQ2005n16.xyz

Carl McBride — Fri, 05 Feb 2010 13:20:42 GMT

New page: 48 O 0.273715722722782 2.28078390024763 0.939131382559328 H -0.174341366669911 1.55778989125310 0.500091125176280 H -0.281652280952631 3.042776020264...

New page

48

O 0.273715722722782 2.28078390024763 0.939131382559328
H -0.174341366669911 1.55778989125310 0.500091125176280
H -0.281652280952631 3.04277602026475 0.774309571122270
O 1.57366883993001 -0.150602533911260 3.90821022357141
H 2.36263006917475 -0.570578775038921 4.25083534763108
H 1.03286983693019 -0.875444099820216 3.59456554772777
O 4.59698828380479 -1.16116253796593 1.73944945035467
H 4.49766858441385 -1.29463716478222 2.68207979216908
H 4.06819218365505 -0.386159083778077 1.54977559748262
O 2.47959220682790 0.650251966049118 1.46556941055467
H 1.93919785766669 1.39562878995323 1.20361678548431
H 2.20959679172237 0.462216928348346 2.36444489715938
O 0.109263488793662 -2.12129733239770 2.72320437041550
H -0.777393149893917 -1.76076751027640 2.73269607376294
H 0.421842286819700 -1.96626254512203 1.83186237670097
O -3.16527862578415 1.95646861915229 -0.389915256747076
H -3.70112351432102 1.65278984796309 0.342806586354332
H -2.51671018274321 1.26389874876392 -0.516160214356074
O -4.29087973486624 1.20222040325520 2.04116313532864
H -3.85458852924679 1.94107344639907 2.46540128134590
H -5.19124281350277 1.23750925973256 2.36416911551580
O 3.28853046313230 -3.24448093915979 0.637052391830442
H 3.86506114858930 -3.75391010285800 6.755600386979543E-002
H 3.84119603916444 -2.53535143408832 0.965576281534304
M 3.43751409772341 -3.21813292181191 0.605259018214901
O 3.81128274859592 -1.72237564981261 4.34975910674568
H 3.33367054716170 -2.48966852888008 4.03451307144388
H 4.30171488060414 -2.03979989762507 5.10801368852846
O -2.80712770801131 3.20712032155610 3.06410646010782
H -2.48071153566229 3.67309810542302 2.29433439814954
H -2.03039275800547 2.79513694253334 3.44250354367007
O 1.19514886807131 -1.45990613110899 0.312400805152495
H 1.69358758457002 -0.702237034320767 0.618551463598994
H 1.84631106075624 -2.15596770592551 0.224549095540799
O -2.05117367021610 -0.368113204317851 2.47719338100120
H -2.93592900997470 -1.406741746166246E-002 2.38724111822789
H -1.56075632965779 0.322052957681680 2.92372819589312
O -1.81757290106164 4.06679907484521 0.608960251817197
H -2.32891746002145 3.38610987504688 0.171443628932870
H -1.98417181598791 4.85836431845087 9.719750731452492E-002
O 2.36677875403641 -3.70026387592582 3.22329393791867
H 2.67552716295753 -3.72908800573512 2.31771377607245
H 1.47027140590922 -3.37071423071452 3.16081637318484
O -1.08305829254828 0.120844173074771 -2.325302560486039E-002
H -0.385254796968787 -0.516195484035087 -0.176493349365923
H -1.47024568226761 -0.143428304626454 0.811299442950587
O -0.514437471801962 1.65236316577793 3.47141518236513
H -0.169833719344799 1.94963633830844 2.62932922791268
H 0.214809955445444 1.18349613479496 3.87711671934800

[[category: xyz file]]

ClustersTIP4PQ2005n15.xyz

Carl McBride — Fri, 05 Feb 2010 13:19:10 GMT

New page: 45 O -1.69034397855848 -0.887397077261315 -5.19282855627593 H -1.61052443172388 5.618716089842601E-002 -5.05315226823955 H -2.21011272396855 -0.9685039901402...

New page

45

O -1.69034397855848 -0.887397077261315 -5.19282855627593
H -1.61052443172388 5.618716089842601E-002 -5.05315226823955
H -2.21011272396855 -0.968503990140221 -5.99251221871884
O -2.08499917401722 -1.67550182412795 -2.56233788467772
H -1.23107791103952 -2.08000166250186 -2.40926862783606
H -2.11494331942667 -1.52856194425413 -3.50771815729735
O -1.41795435662392 1.77611720189082 -4.54412998192758
H -1.66937352948321 2.61901460839179 -4.92168024564446
H -0.494867996728304 1.88198085796386 -4.31405108568215
O -2.38973742610570 0.416083778521692 0.787982230234711
H -2.45046878307025 0.773701730108974 -9.782414984152532E-002
H -2.58499767039606 -0.515278560033210 0.684689097252798
O 2.05698831723071 -0.739792729555381 -1.44736286304319
H 1.54694116964603 5.435765735932419E-002 -1.28796113719319
H 2.48037621741183 -0.587548379538907 -2.29222745803359
O -1.96271627666887 0.965834184976521 -1.93949857954791
H -1.92511472512306 1.36792625442933 -2.80733492990695
H -2.04528157009577 2.809153262874187E-002 -2.11285812006728
O 0.119912052783262 0.846369486308182 1.65215254544501
H -0.795907154463221 0.679212436680080 1.42951934846384
H 8.161343356343573E-002 1.33686474544584 2.47323686299671
O 0.819373497768486 -2.02081368926111 -4.78220967039483
H -3.891716938554246E-002 -1.66668351815915 -5.01493438457791
H 0.669234622121115 -2.49649292914202 -3.96525225487939
O 0.362929558498909 -2.75686270273992 -2.12382403742676
H 0.174072231077977 -3.22563496499286 -1.31091732935892
H 0.978447046255055 -2.07012165681685 -1.86739315373517
O 0.543770732615454 1.46859597135488 -1.01016507773527
H -0.353802746578651 1.30846450907366 -1.30162966260807
H 0.496574371419052 1.42904095273422 -5.494795896501248E-002
O -2.68678759276837 -2.22060300509409 0.126823433298500
H -2.69884538529514 -2.14388550730187 -0.827221049507143
H -1.90868946267213 -2.74516254776185 0.315588965472478
O 1.40583383835987 -1.55945710930322 1.15286915009121
H 1.85971293504878 -1.32246064661582 0.344130451708032
H 0.987830269510996 -0.747702362859513 1.44020012310966
O 2.71582773195727 -0.232553846907288 -4.08884415858471
H 3.49483752416283 -0.375503318927013 -4.62637651305013
H 2.07857987621155 -0.867369092994525 -4.41619200672594
O 1.12569340073217 2.00698112182931 -3.69339985442999
H 1.07652163048432 2.01382560080844 -2.73748817957807
H 1.74490823948737 1.30596945438046 -3.89683894990074
O -0.270511270463628 -3.55341001202683 0.446765483502404
H 0.315288704512545 -2.87564036218429 0.783957611331985
H -0.116537607319042 -4.30813061474323 1.01502665839757

[[category: xyz file]]

ClustersTIP4PQ2005n14.xyz

Carl McBride — Fri, 05 Feb 2010 13:17:58 GMT

New page: 42 O -4.62681384941124 1.62880700624711 -3.00809595107900 H -4.74526520294422 0.679242186436811 -2.98512270958256 H -5.42598008925181 1.960511403352...

New page

42

O -4.62681384941124 1.62880700624711 -3.00809595107900
H -4.74526520294422 0.679242186436811 -2.98512270958256
H -5.42598008925181 1.96051140335227 -3.41740922235199
O 2.09770559059748 -2.08539718288047 -2.12360996551970
H 3.05203809590204 -2.15887899939179 -2.11456939245524
H 1.86413446867205 -2.10687950819631 -3.05162660367955
O 0.137791256981791 -0.270685317224681 -1.40428060511866
H 0.930845681681995 -0.791774145346150 -1.52983120316752
H -0.526376225483870 -0.905412020509553 -1.13551415004595
O -2.00883595138452 2.18241540082269 -3.72785416647403
H -2.94439240690600 2.04404899984401 -3.58013586154097
H -1.65053405161949 2.35044430493948 -2.85629356846257
O -4.08056444119729 -1.04121608118967 -2.386869508697428E-002
H -4.64798289049390 -1.13312993006259 0.741520087025228
H -3.90753798152407 -0.101636521790782 -8.289356961246172E-002
O 0.195049707083824 -4.05328915672330 -1.61268156557069
H 0.944073210082262 -3.45951271648303 -1.66391798788475
H -0.491962798535907 -3.53713658703876 -1.19098003376159
O -0.665939669795440 -4.20715639246874 -4.16398931331832
H -0.700720175121922 -5.11484582132826 -4.46585361592122
H -0.360147872497171 -4.26679207578031 -3.25891097307309
O -1.76674859856090 -2.17212380398282 -1.00064636781788
H -2.53178789416141 -1.86713283570946 -0.512868523447353
H -2.06650922210124 -2.22591560516866 -1.90810537554214
O -0.688114024726183 -0.176974768443720 -4.00889803730233
H -0.346332463839450 -0.163654508912041 -3.11489592582617
H -1.13142515194360 0.665463526175183 -4.10892205564206
O -1.00357233873334 2.21425048604794 -1.12290404480274
H -0.527034339245887 1.38439393363957 -1.14484663966768
H -0.387695250379206 2.83440634153056 -0.732604202436569
O -4.84555447332772 -1.04157665740047 -2.70666487334220
H -4.68716349475579 -1.16223358755809 -1.77040313477121
H -4.13770419456155 -1.52389228276409 -3.13392528618284
O -3.61358837734422 1.58139742688766 -0.432301354633612
H -4.03884818957961 1.73181211660737 -1.27655330352923
H -2.70780123750963 1.86012772656473 -0.566803835473964
O 1.15874623688702 -2.15937949930099 -4.64466602554864
H 0.565838823617325 -2.91074547453108 -4.65657444930600
H 0.580613666344461 -1.39700026340577 -4.67245939802640
O -2.48136740672156 -2.18648759745713 -3.61904707695157
H -1.93335570100101 -1.44556419022220 -3.87778925558627
H -2.00757328540809 -2.95663267451664 -3.93309728136131

[[category: xyz file]]

ClustersTIP4PQ2005n13.xyz

Carl McBride — Fri, 05 Feb 2010 13:16:45 GMT

New page: 39 O 3.19602240132134 4.19563733561659 -1.83323244132076 H 2.25145281703681 4.33943798942552 -1.77542662492932 H 3.28387589188839 3.358348224506...

New page

39

O 3.19602240132134 4.19563733561659 -1.83323244132076
H 2.25145281703681 4.33943798942552 -1.77542662492932
H 3.28387589188839 3.35834822450681 -2.28871081469559
O 0.129360710628598 -0.985417926164645 -2.09076298719513
H 0.134823290253901 -4.070977911882967E-002 -1.93672235252653
H 0.389499537501764 -1.36680730199723 -1.25225134460745
O 5.12247967595004 0.375153123675435 -0.963940555674104
H 6.04408868038716 0.129757786987691 -1.04548693310645
H 4.64857564468096 -0.455585725061236 -1.00292483900203
O 1.13199181989010 3.73665773515491 1.35203524037193
H 1.09025892967354 2.79036845525996 1.48997292423707
H 2.06816375895910 3.93513397513942 1.33151396698521
O 0.480937876249088 4.31118525039848 -1.19626706464560
H 0.632499095422482 4.19288487049668 -0.258575187237163
H -0.245540834389482 4.93250864895604 -1.24543776114072
O 1.31991091044823 0.959149581642394 1.11754558668600
H 2.26298354386215 1.08211100429883 1.22583379769737
H 1.14854533536898 1.20570107372171 0.208657231918915
O 3.28465191611805 1.50571682304271 -2.67353988624978
H 3.99390563716873 1.19816046446982 -2.10909317886533
H 3.03583261819919 0.736980824282147 -3.18673162545918
O 3.58887455214061 -1.81126043653540 -1.23263701253587
H 3.20125957633463 -1.65453547243302 -2.09369668303382
H 2.84170687685418 -1.84211658983332 -0.635125336657712
O 3.82733581188208 4.15918396041811 0.792242016097024
H 3.68364910651529 4.20714468941484 -0.152895931069920
H 4.39833120438004 4.90253712823055 0.986206367588037
O 0.839094677879909 1.60748309579972 -1.47775533215995
H 1.69945255798723 1.60510166206497 -1.89729136983801
H 0.573387993374035 2.52706191661745 -1.48032245357892
O 1.30358202124238 -1.65030304643254 0.349805366465484
H 1.28824139686617 -0.768323207162236 0.721434305549201
H 1.04625789943863 -2.22050339850637 1.07429670170202
O 3.96327835947227 1.45172539486220 1.27664699378186
H 4.45673167327854 1.08249507174506 0.544250492162393
H 4.04474400676697 2.39918967108268 1.16752947183021
O 2.36578437445638 -0.974633717497686 -3.57957531520475
H 1.51640069516239 -1.01674433558034 -3.14025094620878
H 2.23618897193326 -1.45242348261552 -4.39881509206713

[[category: xyz file]]

ClustersTIP4PQ2005n12.xyz

Carl McBride — Fri, 05 Feb 2010 13:15:01 GMT

New page: 36 O 2.63930238793131 -3.11962079001125 2.36753288239468 H 1.86182105613802 -2.70111091197011 2.73713280216594 H 2.92560665595345 -3.733731108924...

New page

36

O 2.63930238793131 -3.11962079001125 2.36753288239468
H 1.86182105613802 -2.70111091197011 2.73713280216594
H 2.92560665595345 -3.73373110892488 3.04364694253255
O -0.986979625897333 -2.32456842648323 0.794590248013709
H -0.238778144361865 -2.81602272347028 0.455622613863928
H -1.74333852436749 -2.88149575058934 0.610240004268217
O 3.32791512849268 1.24452868646782 -2.18155361313271
H 3.81410855124163 1.43503328064239 -1.37933431937692
H 3.92457557868331 1.49141997462461 -2.88814602677059
O 1.07565556183959 2.48024097331607 -1.11067180954347
H 1.79154885759092 2.12777408851979 -1.63934536119922
H 0.517330281091095 1.72443190321101 -0.928305775359345
O 1.24233574592685 0.687374590023807 2.11873437597637
H 0.750414925996524 0.509146865663158 1.31718548464889
H 1.54212440364958 1.59108268700119 2.02039681368034
O 2.42122504053618 -1.12101116912772 -1.06073264971362
H 2.76089428517796 -0.431653835202193 -1.63138412864588
H 2.88968611487049 -1.00122843829044 -0.234640548778918
O 3.48953440164374 -0.667134571314398 1.39979277167702
H 2.74346008011766 -0.181083299549016 1.75101792449877
H 3.41292386037704 -1.53839366310757 1.78872754761582
O 8.364741627670426E-002 8.338868997227696E-003 -0.247238064818243
H 0.853181324763070 -0.419267853406898 -0.623006470414699
H -0.479199456977943 -0.713467903610588 3.281589477697727E-002
O 4.43790823752990 1.69498997346754 0.233236557006599
H 3.81619469969882 2.28208388878192 0.663381708645424
H 4.36207879619104 0.870945341823213 0.714310543919643
O 1.30004958283206 -3.47749740189570 -4.592368473253315E-002
H 1.83808220510571 -3.51835513656991 0.744698464518702
H 1.73388238682892 -2.82700999831040 -0.598089489498709
O 2.25650575822067 3.10722856204401 1.22998843825022
H 1.79959280309656 2.98966809997163 0.397136753256375
H 2.12989582194366 4.03137653802845 1.44481926127107
O 0.423131004188282 -1.79016568461117 3.13391684105942
H -0.209081414070053 -1.98393540427573 2.44182393259909
H 0.623451849895466 -0.860799613555392 3.02264193487878

[[category: xyz file]]

ClustersTIP4PQ2005n11.xyz

Carl McBride — Fri, 05 Feb 2010 13:13:36 GMT

New page: 33 O -0.853681662683438 0.705531285656490 -1.95131449614295 H -1.68440473047901 0.398437949695944 -1.58823777196343 H -0.730031050212505 0.1825589988964...

New page

33

O -0.853681662683438 0.705531285656490 -1.95131449614295
H -1.68440473047901 0.398437949695944 -1.58823777196343
H -0.730031050212505 0.182558998896421 -2.74342708493101
O -2.20647469013354 1.04452140186419 2.51902773894363
H -2.37734581868896 0.125485648487615 2.31309527078538
H -2.73793206904263 1.53397484351089 1.89115814829341
O -0.772671665952853 -1.18527941344406 -3.93240934849563
H -1.03112588376489 -1.45973582428949 -4.81224281901208
H -1.28406015228939 -1.74374184968152 -3.34688961069497
O -3.18178083633688 -0.154238559535648 -0.739160967143601
H -3.44469431223586 0.725155361920330 -0.467546028126981
H -3.07251837579259 -0.636021305195632 8.070422951993539E-002
O -2.25819441461021 -2.46495199864188 -2.05214654636915
H -1.68411467303889 -2.68114403394087 -1.31735045615725
H -2.78095401805325 -1.72672005527093 -1.73914840772477
O -0.657939367490556 -2.76460544033554 0.214801385516988
H -0.124920847652112 -1.97217171723911 0.150211200436305
H -2.196284797122117E-002 -3.47664572189687 0.283825613539765
O 0.657694558438893 -0.433643862199375 2.210820253653952E-002
H 0.262135705082072 -3.223216085825076E-002 -0.751606007981443
H 0.663512461506202 0.263674304816286 0.677810395573763
O -2.68680423936256 -1.53291322663813 1.58273705658958
H -3.27430812758743 -2.19914340742438 1.93939987709401
H -1.95303658669433 -2.02926823491599 1.22017867831755
O 0.295789874269096 1.69701432875330 1.76144025786399
H -0.561601419146850 1.46203638276796 2.11626045863482
H 0.773520880264861 2.05865311573544 2.50791350832938
O -0.908106856090333 2.99157096716515 -0.385821854147424
H -0.775089223644311 2.35151172547774 -1.08500875089892
H -0.367873062765920 2.67288379058163 0.337239534692794
O -3.40718042444361 2.36834759691580 0.382290630779232
H -2.55204229688537 2.68137086194715 8.735494567939384E-002
H -3.97498617792235 3.13723473748052 0.330899664738062

[[category: xyz file]]

←Older revision		Revision as of 13:32, 5 February 2010
Line 1:		Line 1:
-	~~{{stub-general}}~~	+	The following [[water clusters \| clusters]] are for the [[TIP4PQ/2005 \| TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K <ref>[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]</ref>
-	The following [[water clusters \| clusters]] are for the [[TIP4PQ/2005 \| TIP4PQ/2005 model]] of [[water]] at a [[temperature]] of 0K.	+
	The structures and energies shown here were calculated by [[User:Briesta \|Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].		The structures and energies shown here were calculated by [[User:Briesta \|Dr. Briesta Sigoñe González González]] of the [http://www.ull.es/ Universidad de La Laguna].
	:{\| border="2" cellpadding="5" cellspacing="0"		:{\| border="2" cellpadding="5" cellspacing="0"
	\|-		\|-
	\|		\|
-	n=2{{Jmol_general\|ClustersTIP4PQ2005n2.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=2{{Jmol_general\|ClustersTIP4PQ2005n2.xyz\|<nowiki> Energy= -7.516097 kcal/mol</nowiki>}} \|\|
-	n=3{{Jmol_general\|ClustersTIP4PQ2005n3.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=3{{Jmol_general\|ClustersTIP4PQ2005n3.xyz\|<nowiki> Energy= -20.165246 kcal/mol</nowiki>}} \|\|
-	n=4{{Jmol_general\|ClustersTIP4PQ2005n4.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}	+	n=4{{Jmol_general\|ClustersTIP4PQ2005n4.xyz\|<nowiki> Energy= -33.583716 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
-	n=5{{Jmol_general\|ClustersTIP4PQ2005n5.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=5{{Jmol_general\|ClustersTIP4PQ2005n5.xyz\|<nowiki> Energy= -43.774120 kcal/mol</nowiki>}} \|\|
-	n=6{{Jmol_general\|ClustersTIP4PQ2005n6.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=6{{Jmol_general\|ClustersTIP4PQ2005n6.xyz\|<nowiki> Energy= -57.033936 kcal/mol</nowiki>}} \|\|
-	n=7{{Jmol_general\|ClustersTIP4PQ2005n7.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}	+	n=7{{Jmol_general\|ClustersTIP4PQ2005n7.xyz\|<nowiki> Energy= -70.235516 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
-	n=8{{Jmol_general\|ClustersTIP4PQ2005n8.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=8{{Jmol_general\|ClustersTIP4PQ2005n8.xyz\|<nowiki> Energy= -88.149828 kcal/mol</nowiki>}} \|\|
-	n=9{{Jmol_general\|ClustersTIP4PQ2005n9.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=9{{Jmol_general\|ClustersTIP4PQ2005n9.xyz\|<nowiki> Energy= -99.295294 kcal/mol</nowiki>}} \|\|
-	n=10{{Jmol_general\|ClustersTIP4PQ2005n10.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}	+	n=10{{Jmol_general\|ClustersTIP4PQ2005n10.xyz\|<nowiki> Energy= -112.754416 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
-	n=11{{Jmol_general\|ClustersTIP4PQ2005n11.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=11{{Jmol_general\|ClustersTIP4PQ2005n11.xyz\|<nowiki> Energy= -124.403343 kcal/mol</nowiki>}} \|\|
-	n=12{{Jmol_general\|ClustersTIP4PQ2005n12.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=12{{Jmol_general\|ClustersTIP4PQ2005n12.xyz\|<nowiki> Energy= -142.200360 kcal/mol</nowiki>}} \|\|
-	n=13{{Jmol_general\|ClustersTIP4PQ2005n13.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}	+	n=13{{Jmol_general\|ClustersTIP4PQ2005n13.xyz\|<nowiki> Energy= -153.777067 kcal/mol</nowiki>}}
	\|-		\|-
	\|		\|
-	n=14{{Jmol_general\|ClustersTIP4PQ2005n14.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=14{{Jmol_general\|ClustersTIP4PQ2005n14.xyz\|<nowiki> Energy= -168.135590 kcal/mol</nowiki>}} \|\|
-	n=15{{Jmol_general\|ClustersTIP4PQ2005n15.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=15{{Jmol_general\|ClustersTIP4PQ2005n15.xyz\|<nowiki> Energy= -181.161995 kcal/mol</nowiki>}} \|\|
-	n=16{{Jmol_general\|ClustersTIP4PQ2005n16.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|-	+	n=16{{Jmol_general\|ClustersTIP4PQ2005n16.xyz\|<nowiki> Energy= -196.514098 kcal/mol</nowiki>}} \|-
	\|		\|
-	n=17{{Jmol_general\|ClustersTIP4PQ2005n17.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=17{{Jmol_general\|ClustersTIP4PQ2005n17.xyz\|<nowiki> Energy= -208.809158 kcal/mol</nowiki>}} \|\|
-	n=18{{Jmol_general\|ClustersTIP4PQ2005n18.xyz\|<nowiki> Energy= kJ/mol</nowiki>}} \|\|	+	n=18{{Jmol_general\|ClustersTIP4PQ2005n18.xyz\|<nowiki> Energy= -223.035394 kcal/mol</nowiki>}} \|\|
-	n=19{{Jmol_general\|ClustersTIP4PQ2005n19.xyz\|<nowiki> Energy= kJ/mol</nowiki>}}	+	n=19{{Jmol_general\|ClustersTIP4PQ2005n19.xyz\|<nowiki> Energy= -236.769564 kcal/mol</nowiki>}}
	\|}		\|}
	==Related reading==		==Related reading==
-	*[http://dx.doi.org/10.1021/jp910770y Briesta S. González, Eva G. Noya, Carlos Vega and Luis M. Sesé "Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility", Journal of Physical Chemistry B (Article ASAP) (2010)]	+	<references/>

	{{numeric}}		{{numeric}}
	[[category: water]]		[[category: water]]
	[[category: contains Jmol]]		[[category: contains Jmol]]