Force fields - Revision history

Carl McBride: Reverted edit by 125.236.252.41 (talk) to last revision by Carl McBride

2024-12-13T16:31:04Z

Reverted edit by 125.236.252.41 (talk) to last revision by Carl McBride

← Older revision		Revision as of 18:31, 13 December 2024
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	'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units, usually at the atomistic level. They are designed to be applicable to a variety of molecular systems, in particular for [[[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms [[using the]] [[United-atom model \|united-atom approximation]].		'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units, usually at the atomistic level. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].
	Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].		Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].
	==List of force fields==		==List of force fields==
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	*[[CLAYFF]]		*[[CLAYFF]]
	*[[CLDP force field \| CLDP (Canongia Lopes-Deschamps-Pádua)]]		*[[CLDP force field \| CLDP (Canongia Lopes-Deschamps-Pádua)]]
	*[[~~COMPASSwefwefwefwef~~]]		*[[COMPASS]]
	*[[CVFF]]		*[[CVFF]]
	*[[DREIDING]]		*[[DREIDING]]
Line 52:		Line 52:
	*[[Realistic models]]		*[[Realistic models]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]
	*[[physics]]

125.236.252.41 at 01:32, 27 November 2024

2024-11-27T01:32:46Z

← Older revision		Revision as of 03:32, 27 November 2024
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	'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units, usually at the atomistic level. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].		'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units, usually at the atomistic level. They are designed to be applicable to a variety of molecular systems, in particular for [[[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms [[using the]] [[United-atom model \|united-atom approximation]].
	Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].		Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].
	==List of force fields==		==List of force fields==
Line 14:		Line 14:
	*[[CLAYFF]]		*[[CLAYFF]]
	*[[CLDP force field \| CLDP (Canongia Lopes-Deschamps-Pádua)]]		*[[CLDP force field \| CLDP (Canongia Lopes-Deschamps-Pádua)]]
	*[[~~COMPASS~~]]		*[[COMPASSwefwefwefwef]]
	*[[CVFF]]		*[[CVFF]]
	*[[DREIDING]]		*[[DREIDING]]
Line 52:		Line 52:
	*[[Realistic models]]		*[[Realistic models]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]
			*[[physics]]

Carl McBride: /* List of force fields */ Expanded an acronym

2018-03-12T12:04:26Z

List of force fields: Expanded an acronym

← Older revision		Revision as of 14:04, 12 March 2018
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	*[[CHARMM]]		*[[CHARMM]]
	*[[CLAYFF]]		*[[CLAYFF]]
	*[[CLDP force field \| CLDP]]		*[[CLDP force field \| CLDP (Canongia Lopes-Deschamps-Pádua)]]
	*[[COMPASS]]		*[[COMPASS]]
	*[[CVFF]]		*[[CVFF]]

Carl McBride: /* List of force fields */ Removed unused link

2014-02-20T16:01:57Z

List of force fields: Removed unused link

← Older revision		Revision as of 18:01, 20 February 2014
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	*[[MM4]]		*[[MM4]]
	*[[MMFF94]]		*[[MMFF94]]
	*[[MSB force field \| MSB]]
	*[[MVFF]]		*[[MVFF]]
	*[[NERD]]		*[[NERD]]

Carl McBride: /* List of force fields */ Added some more force field links

2014-02-20T13:26:21Z

List of force fields: Added some more force field links

← Older revision		Revision as of 15:26, 20 February 2014
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	==List of force fields==		==List of force fields==
	{{columns-list\|3\|		{{columns-list\|3\|
			*[[ABS force field \| ABS]]
	*[[Force fields: Alkanes in nanoporous materials \| Alkanes in nanoporous materials]]		*[[Force fields: Alkanes in nanoporous materials \| Alkanes in nanoporous materials]]
	*[[AMBER forcefield \|AMBER]]		*[[AMBER forcefield \|AMBER]]
Line 12:		Line 13:
	*[[CHARMM]]		*[[CHARMM]]
	*[[CLAYFF]]		*[[CLAYFF]]
			*[[CLDP force field \| CLDP]]
	*[[COMPASS]]		*[[COMPASS]]
	*[[CVFF]]		*[[CVFF]]
Line 21:		Line 23:
	*[[GROMOS]]		*[[GROMOS]]
	*[[HFF]]		*[[HFF]]
			*[[HPLB force field \| HPLB]]
	*[[LCFF]]		*[[LCFF]]
	*[[MARTINI]]		*[[MARTINI]]
Line 27:		Line 30:
	*[[MM4]]		*[[MM4]]
	*[[MMFF94]]		*[[MMFF94]]
			*[[MSB force field \| MSB]]
	*[[MVFF]]		*[[MVFF]]
	*[[NERD]]		*[[NERD]]
Line 33:		Line 37:
	*[[poly(ethylene oxide)]]		*[[poly(ethylene oxide)]]
	*[[ReaxFF]]		*[[ReaxFF]]
			*[[SBM force field \| SBM]]
	*[[SHAPES force field \|SHAPES]]		*[[SHAPES force field \|SHAPES]]
	*[[SYBYL]]		*[[SYBYL]]
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	*[[WBFF]]		*[[WBFF]]
	}}		}}

	==See also==		==See also==
	*[[Idealised models]]		*[[Idealised models]]
	*[[Realistic models]]		*[[Realistic models]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride at 14:15, 14 April 2010

2010-04-14T14:15:50Z

← Older revision		Revision as of 16:15, 14 April 2010
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	'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].		'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units, usually at the atomistic level. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].
	Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].		Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].
	==List of force fields==		==List of force fields==

Carl McBride: Corrected typo.

2010-03-08T11:35:14Z

Corrected typo.

← Older revision		Revision as of 13:35, 8 March 2010
Line 1:		Line 1:
	'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].		'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].
	Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such [[polymers]] and [[proteins]].		Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such as [[polymers]] and [[proteins]].
	==List of force fields==		==List of force fields==
	{{columns-list\|3\|		{{columns-list\|3\|

Carl McBride: Added a little more to the introduction

2010-03-08T11:30:40Z

Added a little more to the introduction

← Older revision		Revision as of 13:30, 8 March 2010
Line 1:		Line 1:
	'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].		'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].
	Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used.		Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used. Force fields are often used to study macromolecules such [[polymers]] and [[proteins]].
	==List of force fields==		==List of force fields==
	{{columns-list\|3\|		{{columns-list\|3\|
Line 45:		Line 45:
	==See also==		==See also==
	*[[Idealised models]]		*[[Idealised models]]
	*[[Realistic models]] ~~as well as [[polymers]] and [[proteins]].~~		*[[Realistic models]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride: Added a little more to the introduction

2010-03-08T11:12:26Z

Added a little more to the introduction

← Older revision		Revision as of 13:12, 8 March 2010
Line 1:		Line 1:
	'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose ~~value varies~~ depending on the atomic elements in question.		'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose values vary depending on the atomic elements in question. It is not uncommon to exclude [[hydrogen]] atoms using the [[United-atom model \|united-atom approximation]].
			Sometimes, for very large systems consisting of many large molecules, [[coarse graining]] is used.
	==List of force fields==		==List of force fields==
	{{columns-list\|3\|		{{columns-list\|3\|

Carl McBride: Added a little more to the introduction

2010-03-08T11:06:01Z

Added a little more to the introduction

← Older revision		Revision as of 13:06, 8 March 2010
Line 1:		Line 1:
	'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]] , over a range of thermodynamic conditions.		'''Force fields''' consist of (hopefully) transferable parameters for molecular sub-units. They are designed to be applicable to a variety of molecular systems, in particular for [[flexible molecules]], over a (limited) range of thermodynamic conditions. Force fields usually consist of two parts; a functional form, where aspects of the molecular geometry, such as bonds, angles, torsions etc, are each assigned a mathematical function. The second aspect is a set of parameters, whose value varies depending on the atomic elements in question.
	==List of force fields==		==List of force fields==
	{{columns-list\|3\|		{{columns-list\|3\|
Line 42:		Line 42:
	*[[WBFF]]		*[[WBFF]]
	}}		}}

	==See also==		==See also==
	*[[Idealised models]]		*[[Idealised models]]
	*[[Realistic models]] as well as [[polymers]] and [[proteins]].		*[[Realistic models]] as well as [[polymers]] and [[proteins]].
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]