FBIAS D - Revision history

Schlipf: /* Related tags and articles */

2025-03-07T13:39:51Z

Karsai at 14:12, 16 October 2024

2024-10-16T14:12:10Z

← Older revision		Revision as of 14:12, 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 */

2024-10-15T09:33:05Z

Huebsch at 06:28, 24 April 2023

2023-04-24T06:28:02Z

← Older revision		Revision as of 06:28, 24 April 2023
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	{{TAG\|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the central part of the Fermi-like step-shaped bias potential of the following form:		{{TAG\|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the central part of 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>

Huebsch at 06:27, 24 April 2023

2023-04-24T06:27:26Z

← Older revision		Revision as of 06:27, 24 April 2023
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	{{TAGDEF\|FBIAS_D\|[real (array)]}}		{{TAGDEF\|FBIAS_D\|[real (array)]}}

	Description: ~~The flag~~ {{TAG\|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the central part of the Fermi-like step-shaped bias potential of the following form:		Description: Sets the slope of the bias potential.
			----
			{{TAG\|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the central part of 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>

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	The parameters <math>D_{\mu}</math> are dimensionless.		The parameters <math>D_{\mu}</math> are dimensionless.
	The number of items defined via {{TAG\|FBIAS_D}} must equal to <math>M_4</math>, otherwise the calculation terminates with an error message.		The number of items defined via {{TAG\|FBIAS_D}} must 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_A}}		{{TAG\|FBIAS_A}},
	{{FILE\|ICONST}}		{{FILE\|ICONST}},
	{{TAG\|Biased molecular dynamics}}		{{TAG\|Biased molecular dynamics}}
			----
			[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Tbucko: Created page with "{{DISPLAYTITLE:FBIAS_D}} {{TAGDEF|FBIAS_D|[real (array)]}} Description: The flag {{TAG|FBIAS_D}} defines the parameter $D_{\mu}$ , which controls the slope of the c..."

2023-04-14T14:42:39Z

Created page with "{{DISPLAYTITLE:FBIAS_D}} {{TAGDEF|FBIAS_D|[real (array)]}} Description: The flag {{TAG|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the c..."

New page

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

Description: The flag {{TAG|FBIAS_D}} defines the parameter <math>D_{\mu}</math>, which controls the slope of the central part of 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 parameters <math>D_{\mu}</math> are dimensionless.
The number of items defined via {{TAG|FBIAS_D}} must equal to <math>M_4</math>, otherwise the calculation terminates with an error message.

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

← Older revision		Revision as of 13:39, 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 09:33, 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]]