FBIAS A - Revision history

Schlipf at 13:39, 7 March 2025

2025-03-07T13:39:35Z

← Older revision		Revision as of 13:39, 7 March 2025
Line 21:		Line 21:
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
	----		----
	[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]		[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]

Karsai at 14:11, 16 October 2024

2024-10-16T14:11:53Z

← Older revision		Revision as of 14:11, 16 October 2024
Line 21:		Line 21:
	{{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 */

2024-10-15T09:32:54Z

Huebsch at 06:21, 24 April 2023

2023-04-24T06:21:53Z

← Older revision		Revision as of 06:21, 24 April 2023
Line 20:		Line 20:
	{{FILE\|ICONST}},		{{FILE\|ICONST}},
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
			----
			[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Huebsch at 06:19, 24 April 2023

2023-04-24T06:19:15Z

← Older revision		Revision as of 06:19, 24 April 2023
Line 2:		Line 2:
	{{TAGDEF\|FBIAS_A\|[real (array)]}}		{{TAGDEF\|FBIAS_A\|[real (array)]}}

	Description: Defines the ~~size~~ of step (<math>A_{\mu}</math>) ~~for~~ the Fermi-like step-shaped bias potential of the following form:		Description: Defines the step height for the bias potential in <math>eV</math>.
			----

			{{TAG\|FBIAS_A}} defines the height of the step (<math>A_{\mu}</math>) in the Fermi-like step-shaped bias potential of the following form:

	::<math>		::<math>

Huebsch at 06:11, 24 April 2023

2023-04-24T06:11:26Z

← Older revision		Revision as of 06:11, 24 April 2023
Line 2:		Line 2:
	{{TAGDEF\|FBIAS_A\|[real (array)]}}		{{TAGDEF\|FBIAS_A\|[real (array)]}}

	Description: ~~The flag {{TAG\|FBIAS_A}} defines~~ the size of step (<math>A_{\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:		Description: Defines the size of step (<math>A_{\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>A_{\mu}</math> are <math>eV</math>.		The units of <math>A_{\mu}</math> are <math>eV</math>.
	The number of items defined via {{TAG\|FBIAS_A}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|FBIAS_A}} 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_R0}}		{{TAG\|FBIAS_R0}},
	{{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

2023-04-14T14:43:01Z

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

	Description: The ~~parameter~~ {{TAG\|FBIAS_A}} defines the size of step (<math>A_{\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:		Description: The flag {{TAG\|FBIAS_A}} defines the size of step (<math>A_{\mu}</math>) for the Fermi-like step-shaped bias potential of the following form:

	<math>		<math>

Tbucko: Created page with "{{DISPLAYTITLE:FBIAS_A}} {{TAGDEF|FBIAS_A|[real (array)]}} Description: The parameter {{TAG|FBIAS_A}} defines the size of step ( $A_{\mu}$ ) for the Fermi-like step-..."

2023-04-14T14:38:14Z

Created page with "{{DISPLAYTITLE:FBIAS_A}} {{TAGDEF|FBIAS_A|[real (array)]}} Description: The parameter {{TAG|FBIAS_A}} defines the size of step (<math>A_{\mu}</math>) for the Fermi-like step-..."

New page

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

Description: The parameter {{TAG|FBIAS_A}} defines the size of step (<math>A_{\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>

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>A_{\mu}</math> are <math>eV</math>.
The number of items defined via {{TAG|FBIAS_A}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.

== Related tags and articles ==
{{TAG|FBIAS_R0}}
{{TAG|FBIAS_D}}
{{FILE|ICONST}}
{{TAG|Biased molecular dynamics}}

← Older revision		Revision as of 09:32, 15 October 2024
Line 21:		Line 21:
	{{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]]