TraPPE force field - Revision history

82.173.113.143: Updated link to Trappe website (c.f. http://siepmann.chem.umn.edu/news/trappe-website-back)

2020-07-07T19:42:34Z

Updated link to Trappe website (c.f. http://siepmann.chem.umn.edu/news/trappe-website-back)

← Older revision		Revision as of 21:42, 7 July 2020
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	*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]		*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
	==External links==		==External links==
	*[http://~~www~~.~~chem~~.umn.edu~~/groups/siepmann/trappe/intro.php~~ TraPPE's pages at Siepmann's group at the University of Minnesota]		*[http://trappe.oit.umn.edu TraPPE's pages at Siepmann's group at the University of Minnesota]
	[[category:force fields]]		[[category:force fields]]

Nice and Tidy: TraPPE moved to TraPPE force field

2010-03-05T13:02:39Z

TraPPE moved to TraPPE force field

← Older revision	Revision as of 15:02, 5 March 2010
(No difference)

Carl McBride: Slight tidy.

2010-03-02T14:48:42Z

Slight tidy.

← Older revision		Revision as of 16:48, 2 March 2010
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	~~{{Stub-general}}~~
	The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched [[Realistic models#Alkanes \|alkanes]], [[Realistic models#Alcohols \|alcohols]], ethers, ketones, and aldehydes.		The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched [[Realistic models#Alkanes \|alkanes]], [[Realistic models#Alcohols \|alcohols]], ethers, ketones, and aldehydes.
	It is based upon the previous [[OPLS]] force field.		It is based upon the previous [[OPLS]] force field.
	==~~TraPPE_UA~~==		==TraPPE-UA==
	#[~~http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities~~ of ~~Methane~~ and ~~Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp~~. ~~463-470 (2003)]~~		This is the [[United-atom model \|united atom]] version of TraPPE
	==~~References~~==		==TraPPE–EH==
			TraPPE publications 3 and 9 provide data for explicit hydrogen simulations.
			==Parameters==
			The following 9 publications provide the TraPPE parameters:
	#[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]		#[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]
	#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]		#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]
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	#[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)]		#[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)]
	#[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)]		#[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)]
			==References==
			<references/>
			'''Related reading'''
			*[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
	==External links==		==External links==
	*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]		*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]
	[[category:force fields]]		[[category:force fields]]

Nice and Tidy: Placed external links at foot of page.

2008-12-11T18:32:03Z

Placed external links at foot of page.

← Older revision		Revision as of 20:32, 11 December 2008
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	==TraPPE_UA==		==TraPPE_UA==
	#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]		#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
	~~==External links==~~
	*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]
	==References==		==References==
	#[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]		#[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]
Line 16:		Line 14:
	#[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)]		#[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)]
	#[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)]		#[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)]
			==External links==
			*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]
	[[category:force fields]]		[[category:force fields]]

Carl McBride: Added a couple of internal links

2008-07-28T12:01:15Z

Added a couple of internal links

← Older revision		Revision as of 14:01, 28 July 2008
Line 1:		Line 1:
	{{Stub-general}}		{{Stub-general}}
	The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes.		The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched [[Realistic models#Alkanes \|alkanes]], [[Realistic models#Alcohols \|alcohols]], ethers, ketones, and aldehydes.
	It is based upon the previous [[OPLS]] force field.		It is based upon the previous [[OPLS]] force field.
	==TraPPE_UA==		==TraPPE_UA==

Carl McBride: Added a reference to TraPPE_UA

2008-07-28T11:10:42Z

Added a reference to TraPPE_UA

← Older revision		Revision as of 13:10, 28 July 2008
Line 3:		Line 3:
	It is based upon the previous [[OPLS]] force field.		It is based upon the previous [[OPLS]] force field.
	==TraPPE_UA==		==TraPPE_UA==
	===External links===		#[http://dx.doi.org/10.1080/0892702031000117270 Josep C. Pamies, Clare McCabe, Peter T. Cummings and Lourdes F. Vega "Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations", Molecular Simulation '''29''' pp. 463-470 (2003)]
			==External links==
	*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]		*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]
	==References==		==References==

Carl McBride: Added subsection TraPPE_UA

2008-07-25T09:39:39Z

Added subsection TraPPE_UA

← Older revision		Revision as of 11:39, 25 July 2008
Line 2:		Line 2:
	The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes.		The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes.
	It is based upon the previous [[OPLS]] force field.		It is based upon the previous [[OPLS]] force field.
			==TraPPE_UA==
	===External links===		===External links===
	*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]		*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]

Carl McBride at 16:09, 6 November 2007

2007-11-06T16:09:26Z

← Older revision		Revision as of 18:09, 6 November 2007
Line 5:		Line 5:
	*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]		*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]
	==References==		==References==
	#[http://dx.doi.org/10.1021/~~ja00214a001 M.~~ G. Martin, and J. I. Siepmann, "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]		#[http://dx.doi.org/10.1021/jp972543+ Marcus G. Martin and J. Ilja Siepmann "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]
	#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]		#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]
	#[http://dx.doi.org/10.1021/jp990822m Bin Chen and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes", The Journal of Physical Chemistry B '''103''' pp. 5370 -5379 (1999)]		#[http://dx.doi.org/10.1021/jp990822m Bin Chen and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes", The Journal of Physical Chemistry B '''103''' pp. 5370 -5379 (1999)]

Carl McBride at 16:07, 6 November 2007

2007-11-06T16:07:31Z

← Older revision		Revision as of 18:07, 6 November 2007
Line 1:		Line 1:
	{{Stub-general}}		{{Stub-general}}
	The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes.		The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes.
	It is based upon the previous [[OPLS]] ~~[[force fields \|~~force field]].		It is based upon the previous [[OPLS]] force field.
	===External links===		===External links===
	*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]		*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]
Line 8:		Line 8:
	#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]		#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]
	#[http://dx.doi.org/10.1021/jp990822m Bin Chen and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes", The Journal of Physical Chemistry B '''103''' pp. 5370 -5379 (1999)]		#[http://dx.doi.org/10.1021/jp990822m Bin Chen and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes", The Journal of Physical Chemistry B '''103''' pp. 5370 -5379 (1999)]
	#[http://dx.doi.org/		#[http://dx.doi.org/10.1021/jp001044x Collin D. Wick, Marcus G. Martin, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes", The Journal of Physical Chemistry B '''104''' pp. 8008 -8016 (2000)]
	#[http://dx.doi.org/		#[http://dx.doi.org/10.1021/jp003882x Bin Chen, Jeffrey J. Potoff, and J. Ilja Siepmann "Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols", The Journal of Physical Chemistry B '''105''' pp. 3093 -3104 (2001)]
	#[http://dx.doi.org/		#[http://dx.doi.org/10.1021/jp049459w John M. Stubbs, Jeffrey J. Potoff, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes", The Journal of Physical Chemistry B '''106''' pp. 17596 -17605 (2004)]
	#[http://dx.doi.org/		#[http://dx.doi.org/10.1021/jp0504827 Collin D. Wick, John M. Stubbs, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 7. Primary, Secondary, and Tertiary Amines, Nitroalkanes and Nitrobenzene, Nitriles, Amides, Pyridine, and Pyrimidine", The Journal of Physical Chemistry B '''109''' pp. 18974 -18982 (2005)]
	#[http://dx.doi.org/		#[http://dx.doi.org/10.1021/jp0549125 Nusrat Lubna, Ganesh Kamath, Jeffrey J. Potoff, Neeraj Rai, and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene", The Journal of Physical Chemistry B '''109''' pp. 24100 -24107 (2005)]
	#[http://dx.doi.org/		#[http://dx.doi.org/10.1021/jp073586l Neeraj Rai and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds", The Journal of Physical Chemistry B '''111''' pp. 10790 -10799 (2007)]
	[[category:force fields]]		[[category:force fields]]

Carl McBride: adding references

2007-11-06T16:01:08Z

adding references

← Older revision		Revision as of 18:01, 6 November 2007
Line 1:		Line 1:
	{{Stub-general}}		{{Stub-general}}
	The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes.		The set of '''Transferable Potentials for Phase Equilibria''' (TraPPE) [[Force fields \|force-field]] was developed for the simulation of linear and branched alkanes, alcohols, ethers, ketones, and aldehydes.
	It is based upon the previous [[OPLS \| ~~OPLS~~ force field]].		It is based upon the previous [[OPLS]] [[force fields \|force field]].
	====~~References~~====		===External links===
	#[http://dx.doi.org/10.1021/ja00214a001 M.G. Martin, and J.I. Siepmann, "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes," ~~J. Phys. Chem.~~ B, '''102''', pp. 2569-2577 (1998)]		*[http://www.chem.umn.edu/groups/siepmann/trappe/intro.php TraPPE's pages at Siepmann's group at the University of Minnesota]
	#[http://~~www~~.~~chem~~.~~umn~~.~~edu~~/~~groups~~/~~siepmann~~/~~trappe~~/~~intro~~.~~php TraPPE~~'~~s pages at Siepmann~~'~~s group at the University of Minnesota~~]		==References==
			#[http://dx.doi.org/10.1021/ja00214a001 M. G. Martin, and J. I. Siepmann, "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes,", The Journal of Physical Chemistry B '''102''', pp. 2569-2577 (1998)]
			#[http://dx.doi.org/10.1021/jp984742e Marcus G. Martin and J. Ilja Siepmann "Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes", The Journal of Physical Chemistry B '''103''' pp. 4508 -4517 (1999)]
			#[http://dx.doi.org/10.1021/jp990822m Bin Chen and J. Ilja Siepmann "Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes", The Journal of Physical Chemistry B '''103''' pp. 5370 -5379 (1999)]
			#[http://dx.doi.org/
			#[http://dx.doi.org/
			#[http://dx.doi.org/
			#[http://dx.doi.org/
			#[http://dx.doi.org/
			#[http://dx.doi.org/
	[[category:force fields]]		[[category:force fields]]