SPRING R0 - Revision history

Schlipf: /* Related tags and articles */

2025-03-07T13:40:39Z

Karsai at 14:16, 16 October 2024

2024-10-16T14:16:16Z

← Older revision		Revision as of 14:16, 16 October 2024
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	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
	----		----
	[[Category:~~Molecular dynamics~~]][[Category:Advanced molecular-dynamics sampling~~]][[Category:Biased molecular dynamics~~]]		[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]

Karsai: /* Related tags and articles */

2024-10-15T09:32:20Z

Huebsch at 07:07, 24 April 2023

2023-04-24T07:07:06Z

← Older revision		Revision as of 07:07, 24 April 2023
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	{{TAGDEF\|SPRING_R0\|[real (array)]}}		{{TAGDEF\|SPRING_R0\|[real (array)]}}

	Description: The parameter {{TAG\|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form:		Description: Position of the minimum for a harmonic bias potential.
			----
			The parameter {{TAG\|SPRING_R0}} defines the position of the minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form:

	<math>		::<math>
	\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;		\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2, \;
	</math>		</math>

	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}} file by setting the <code>status=8</code>.
	The units of <math>\xi_{0\mu}</math> correspond to units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).		The units of <math>\xi_{0\mu}</math> correspond to units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
	The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.


	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SPRING_K}}		{{TAG\|SPRING_K}},
	{{TAG\|SPRING_V0}}		{{TAG\|SPRING_V0}},
	{{FILE\|ICONST}}		{{FILE\|ICONST}},
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
			----
			[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Tbucko at 08:43, 11 April 2023

2023-04-11T08:43:24Z

← Older revision		Revision as of 08:43, 11 April 2023
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	Description: The parameter {{TAG\|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form:		Description: The parameter {{TAG\|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form:

	<math>		<math>
	\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;		\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;
	</math>		</math>

	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
	The units of <math>\xi_{0\mu}</math> correspond to units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).		The units of <math>\xi_{0\mu}</math> correspond to units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).

Tbucko at 08:34, 11 April 2023

2023-04-11T08:34:54Z

← Older revision		Revision as of 08:34, 11 April 2023
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	</math>		</math>
	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
	The units of <math>\xi{0\mu}</math> correspond to ~~the~~ units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).		The units of <math>\xi_{0\mu}</math> correspond to units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
	The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.

Tbucko at 08:31, 11 April 2023

2023-04-11T08:31:40Z

← Older revision		Revision as of 08:31, 11 April 2023
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SPRING_K}}		{{TAG\|SPRING_K}}
	{{TAG\|~~SPRING_V~~}}		{{TAG\|SPRING_V0}}
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}

Tbucko at 08:31, 11 April 2023

2023-04-11T08:31:03Z

← Older revision		Revision as of 08:31, 11 April 2023
Line 7:		Line 7:
	</math>		</math>
	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
	The units of <math>\xi{0\mu}</math> correspond to the units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...)		The units of <math>\xi{0\mu}</math> correspond to the units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...).
	The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.

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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SPRING_K}}		{{TAG\|SPRING_K}}
	{{TAG\|~~SPRING_V0~~}}		{{TAG\|SPRING_V}}
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}

Tbucko at 08:30, 11 April 2023

2023-04-11T08:30:46Z

← Older revision		Revision as of 08:30, 11 April 2023
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SPRING_K}}		{{TAG\|SPRING_K}}
	{{TAG\|~~SPRING_V~~}}		{{TAG\|SPRING_V0}}
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}

Tbucko at 08:23, 11 April 2023

2023-04-11T08:23:14Z

← Older revision		Revision as of 08:23, 11 April 2023
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	{{TAGDEF\|SPRING_R0\|[real (array)]}}		{{TAGDEF\|SPRING_R0\|[real (array)]}}

	Description: The parameter {{TAG\|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias of the following form:		Description: The parameter {{TAG\|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form:
	<math>		<math>
	\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;		\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;
	</math>		</math>
	where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.		where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE\|ICONST}}-file by setting the status to 8.
			The units of <math>\xi{0\mu}</math> correspond to the units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...)
	The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.

← Older revision		Revision as of 08:31, 11 April 2023
Line 13:		Line 13:
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SPRING_K}}		{{TAG\|SPRING_K}}
	{{TAG\|~~SPRING_V~~}}		{{TAG\|SPRING_V0}}
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}

← Older revision		Revision as of 08:30, 11 April 2023
Line 13:		Line 13:
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SPRING_K}}		{{TAG\|SPRING_K}}
	{{TAG\|~~SPRING_V~~}}		{{TAG\|SPRING_V0}}
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}

← Older revision		Revision as of 13:40, 7 March 2025
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	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
	----		----
	[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]		[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]

← Older revision		Revision as of 09:32, 15 October 2024
Line 20:		Line 20:
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
	----		----
	[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]		[[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Biased molecular dynamics]]