Martyna-Tuckerman-Tobias-Klein barostat - Revision history

Carl McBride: tmp save

2014-01-31T16:44:47Z

tmp save

← Older revision		Revision as of 18:44, 31 January 2014
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	:<math> \dot{\overline{\mathbf {p}}}_g = V \left({\overline{\mathbf {p}}}_{\mathrm {int}} - {\overline{\mathbf {I}}} P_{\mathrm {ext}} \right) + \left[ \frac{1}{N_f} \sum_{i=1}^N \frac{{\mathbf {p}}_i^2 }{m_i} \right] {\overline{\mathbf {I}}} - \frac{p_{\xi}}{Q}{\overline{\mathbf {p}}}_g</math>		:<math> \dot{\overline{\mathbf {p}}}_g = V \left({\overline{\mathbf {p}}}_{\mathrm {int}} - {\overline{\mathbf {I}}} P_{\mathrm {ext}} \right) + \left[ \frac{1}{N_f} \sum_{i=1}^N \frac{{\mathbf {p}}_i^2 }{m_i} \right] {\overline{\mathbf {I}}} - \frac{p_{\xi}}{Q}{\overline{\mathbf {p}}}_g</math>

			:<math>\dot\xi= \frac{p_{\xi}}{Q}</math>

			:<math>\dot p_{\xi} = \sum_{i=1}^N \frac{{\mathbf {p}}_i^2 }{m_i} + \frac{1}{W_g} \mathrm{Tr}\left[ {\overline{\mathbf {p}}}_g^t {\overline{\mathbf {p}}}_g \right] - (N_f + d^2) kT</math>
	==References==		==References==
	<references/>		<references/>
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: tmp save

2014-01-31T16:40:14Z

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← Older revision		Revision as of 18:40, 31 January 2014
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	:<math>\dot{\overline{\mathbf {h}}} = \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_g}</math>		:<math>\dot{\overline{\mathbf {h}}} = \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_g}</math>

			:<math> \dot{\overline{\mathbf {p}}}_g = V \left({\overline{\mathbf {p}}}_{\mathrm {int}} - {\overline{\mathbf {I}}} P_{\mathrm {ext}} \right) + \left[ \frac{1}{N_f} \sum_{i=1}^N \frac{{\mathbf {p}}_i^2 }{m_i} \right] {\overline{\mathbf {I}}} - \frac{p_{\xi}}{Q}{\overline{\mathbf {p}}}_g</math>
	==References==		==References==
	<references/>		<references/>
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: tmp save

2014-01-31T16:31:29Z

tmp save

← Older revision		Revision as of 18:31, 31 January 2014
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	:<math> \dot{\mathbf {p}}_i = {\mathbf {F}}_i - \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {p}}_i - \left(\frac{1}{N_f}\right) \frac{\mathrm{Tr}[ \overline{\mathbf {p}}_g ]}{W_g} - \frac{p_{\xi}}{Q} {\mathbf {p}}_i</math>		:<math> \dot{\mathbf {p}}_i = {\mathbf {F}}_i - \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {p}}_i - \left(\frac{1}{N_f}\right) \frac{\mathrm{Tr}[ \overline{\mathbf {p}}_g ]}{W_g} - \frac{p_{\xi}}{Q} {\mathbf {p}}_i</math>

			:<math>\dot{\overline{\mathbf {h}}} = \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_g}</math>
	==References==		==References==
	<references/>		<references/>
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: tmp save

2014-01-31T16:28:21Z

tmp save

← Older revision		Revision as of 18:28, 31 January 2014
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	:<math> \dot{\mathbf {r}}_i = \frac{{\mathbf {p}}_i}{m_i} + \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {r}}_i </math>		:<math> \dot{\mathbf {r}}_i = \frac{{\mathbf {p}}_i}{m_i} + \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {r}}_i </math>

			:<math> \dot{\mathbf {p}}_i = {\mathbf {F}}_i - \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {p}}_i - \left(\frac{1}{N_f}\right) \frac{\mathrm{Tr}[ \overline{\mathbf {p}}_g ]}{W_g} - \frac{p_{\xi}}{Q} {\mathbf {p}}_i</math>
	==References==		==References==
	<references/>		<references/>
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: Started adding eq of motion

2014-01-31T16:21:23Z

Started adding eq of motion

← Older revision		Revision as of 18:21, 31 January 2014
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	{{Stub-general}}		{{Stub-general}}
	'''Martyna-Tuckerman-Tobias-Klein barostat''' <ref>[http://dx.doi.org/10.1063/1.467468 Glenn J. Martyna, Douglas J. Tobias, and Michael L. Klein "Constant pressure molecular dynamics algorithms", Journal of Chemical Physics '''101''' pp. 4177-4189 (1994)]</ref>		'''Martyna-Tuckerman-Tobias-Klein barostat''' <ref>[http://dx.doi.org/10.1063/1.467468 Glenn J. Martyna, Douglas J. Tobias, and Michael L. Klein "Constant pressure molecular dynamics algorithms", Journal of Chemical Physics '''101''' pp. 4177-4189 (1994)]</ref>
	<ref>[http://dx.doi.org/10.1080/00268979600100761 G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)]</ref>.		<ref>[http://dx.doi.org/10.1080/00268979600100761 G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)]</ref> has the following equations of motion (Eq.13):

			:<math> \dot{\mathbf {r}}_i = \frac{{\mathbf {p}}_i}{m_i} + \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {r}}_i </math>

	==References==		==References==
	<references/>		<references/>
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Carl McBride: moved Martyna-Tuckerman-Klein barostat to Martyna-Tuckerman-Tobias-Klein barostat: Added Tobias as Douglas J. Tobias appears as a co-author.

2012-06-04T12:56:25Z

moved Martyna-Tuckerman-Klein barostat to Martyna-Tuckerman-Tobias-Klein barostat: Added Tobias as Douglas J. Tobias appears as a co-author.

← Older revision	Revision as of 14:56, 4 June 2012
(No difference)

Carl McBride: Added a similar reference

2012-06-04T12:55:08Z

Added a similar reference

← Older revision		Revision as of 14:55, 4 June 2012
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	{{Stub-general}}		{{Stub-general}}
	'''Martyna-Tuckerman-Klein barostat''' <ref>[http://dx.doi.org/10.1080/00268979600100761 G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)]</ref>.		'''Martyna-Tuckerman-Tobias-Klein barostat''' <ref>[http://dx.doi.org/10.1063/1.467468 Glenn J. Martyna, Douglas J. Tobias, and Michael L. Klein "Constant pressure molecular dynamics algorithms", Journal of Chemical Physics '''101''' pp. 4177-4189 (1994)]</ref>
			<ref>[http://dx.doi.org/10.1080/00268979600100761 G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)]</ref>.
	==References==		==References==
	<references/>		<references/>
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Nice and Tidy: Slight tidy.

2011-02-19T12:24:08Z

Slight tidy.

← Older revision		Revision as of 14:24, 19 February 2011
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	{{Stub-general}}		{{Stub-general}}
			'''Martyna-Tuckerman-Klein barostat''' <ref>[http://dx.doi.org/10.1080/00268979600100761 G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)]</ref>.
	==References==		==References==
	~~# [http:~~//openurl.ingenta.com/content?genre=article&issn=0026-8976&volume=87&issue=5&spage=1117&epage=1157 G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)]		<references/>
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

JuanManuel: Added link to the MTTK paper in the OpenURL format.

2011-02-18T16:20:12Z

Added link to the MTTK paper in the OpenURL format.

← Older revision		Revision as of 18:20, 18 February 2011
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	{{Stub-general}}		{{Stub-general}}
	==References==		==References==
	# G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)		# [http://openurl.ingenta.com/content?genre=article&issn=0026-8976&volume=87&issue=5&spage=1117&epage=1157 G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)]
	[[category: molecular dynamics]]		[[category: molecular dynamics]]

Nice and Tidy at 11:25, 26 September 2007

2007-09-26T11:25:19Z

← Older revision		Revision as of 13:25, 26 September 2007
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			{{Stub-general}}
	==References==		==References==
	# G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)		# G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics '''87''' pp. 1117-1157 (1996)
	[[category: molecular dynamics]]		[[category: molecular dynamics]]