FBIAS R0 - Revision history

Schlipf: /* Related tags and articles */

2025-03-07T13:40:03Z

Karsai: /* Related tags and articles */

2024-10-16T14:12:28Z

Karsai: /* Related tags and articles */

2024-10-15T09:33:17Z

Huebsch at 10:21, 24 April 2023

2023-04-24T10:21:44Z

← Older revision		Revision as of 10:21, 24 April 2023
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	where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE\|ICONST}} file by setting the <code>status</code> to 4.		where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE\|ICONST}} file by setting the <code>status</code> to 4.
	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\|FBIAS_R0}} must be equal to <math>M_4</math>, ~~otherwise~~ the calculation terminates with an error message.		The number of items defined via {{TAG\|FBIAS_R0}} must be equal to <math>M_4</math>. Otherwise, the calculation terminates with an error message.

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

Huebsch at 06:24, 24 April 2023

2023-04-24T06:24:31Z

← Older revision		Revision as of 06:24, 24 April 2023
Line 2:		Line 2:
	{{TAGDEF\|FBIAS_R0\|[real (array)]}}		{{TAGDEF\|FBIAS_R0\|[real (array)]}}

	Description: Defines the half-step position (<math>\xi_{0\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:		Description: Defines the half-step position for the bias potential.
			----
			{{TAG\|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:

	::<math>		::<math>
Line 11:		Line 13:
	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\|FBIAS_R0}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|FBIAS_R0}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.


	== Related tags and articles ==		== Related tags and articles ==
Line 18:		Line 19:
	{{FILE\|ICONST}},		{{FILE\|ICONST}},
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
			----
			[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Huebsch at 06:08, 24 April 2023

2023-04-24T06:08:31Z

← Older revision		Revision as of 06:08, 24 April 2023
Line 2:		Line 2:
	{{TAGDEF\|FBIAS_R0\|[real (array)]}}		{{TAGDEF\|FBIAS_R0\|[real (array)]}}

	Description: ~~The flag {{TAG\|FBIAS_R0}} defines~~ the half-step position (<math>\xi_{0\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:		Description: Defines the half-step position (<math>\xi_{0\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:

	<math>		::<math>
	\tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \;		\tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]}, \;
	</math>		</math>

	where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE\|ICONST}}-file by setting the <code>status</code> to 4.		where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE\|ICONST}} file by setting the <code>status</code> to 4.
	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\|FBIAS_R0}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|FBIAS_R0}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.
Line 14:		Line 14:

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|FBIAS_A}}		{{TAG\|FBIAS_A}},
	{{TAG\|FBIAS_D}}		{{TAG\|FBIAS_D}},
	{{FILE\|ICONST}}		{{FILE\|ICONST}},
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}

Tbucko at 14:43, 14 April 2023

2023-04-14T14:43:27Z

← Older revision		Revision as of 14:43, 14 April 2023
Line 2:		Line 2:
	{{TAGDEF\|FBIAS_R0\|[real (array)]}}		{{TAGDEF\|FBIAS_R0\|[real (array)]}}

	Description: The ~~parameter~~ {{TAG\|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:		Description: The flag {{TAG\|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:

	<math>		<math>

Tbucko at 14:35, 14 April 2023

2023-04-14T14:35:47Z

← Older revision		Revision as of 14:35, 14 April 2023
Line 7:		Line 7:
	\tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \;		\tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \;
	</math>		</math>
	~~<math>~~

	where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE\|ICONST}}-file by setting the <code>status</code> to 4.		where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE\|ICONST}}-file by setting the <code>status</code> to 4.

Tbucko: Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position ( $\xi_{0\mu}$ ) for the Ferm..."

2023-04-14T14:35:30Z

Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Ferm..."

New page

{{DISPLAYTITLE:FBIAS_R0}}
{{TAGDEF|FBIAS_R0|[real (array)]}}

Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:

<math>
\tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \;
</math>
<math>

where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE|ICONST}}-file by setting the <code>status</code> to 4.
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|FBIAS_R0}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.

== Related tags and articles ==
{{TAG|FBIAS_A}}
{{TAG|FBIAS_D}}
{{FILE|ICONST}}
{{TAG|Biased molecular dynamics}}

← Older revision		Revision as of 13:40, 7 March 2025
Line 19:		Line 19:
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	----		----
	[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]		[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]

← Older revision		Revision as of 14:12, 16 October 2024
Line 19:		Line 19:
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	----		----
	[[Category:~~Molecular dynamics~~]][[Category:Advanced molecular-dynamics sampling~~]][[Category:Biased molecular dynamics~~]]		[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]

← Older revision		Revision as of 09:33, 15 October 2024
Line 19:		Line 19:
	{{FILE\|ICONST}}		{{FILE\|ICONST}}
	----		----
	[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]		[[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Biased molecular dynamics]]

FBIAS R0 - Revision history

Schlipf: /* Related tags and articles */

Karsai: /* Related tags and articles */

Karsai: /* Related tags and articles */

Huebsch at 10:21, 24 April 2023

Huebsch at 06:24, 24 April 2023

Huebsch at 06:08, 24 April 2023

Tbucko at 14:43, 14 April 2023

Tbucko at 14:35, 14 April 2023

Tbucko: Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (\xi_{0\mu}) for the Ferm..."

Tbucko: Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position ( $\xi_{0\mu}$ ) for the Ferm..."