FBIAS A: Difference between revisions
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{{TAGDEF|FBIAS_A|[real (array)]}} | {{TAGDEF|FBIAS_A|[real (array)]}} | ||
Description: Defines the | Description: Defines the step height for the bias potential in <math>eV</math>. | ||
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{{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> | ||
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{{FILE|ICONST}}, | {{FILE|ICONST}}, | ||
{{TAG|Biased molecular dynamics}} | {{TAG|Biased molecular dynamics}} | ||
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[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]] | |||
Latest revision as of 06:21, 24 April 2023
FBIAS_A = [real (array)]
Description: Defines the step height for the bias potential in Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle eV} .
FBIAS_A defines the height of the step (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle A_{\mu}} ) in the Fermi-like step-shaped bias potential of the following form:
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \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 ]}, \; }
where the sum runs over all (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle M_4}
) coordinates the potential acts upon, which are defined in the ICONST file by setting the status to 4.
The units of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle A_{\mu}}
are Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle eV}
.
The number of items defined via FBIAS_A must be equal to Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle M_4}
, otherwise the calculation terminates with an error message.
Related tags and articles
FBIAS_R0, FBIAS_D, ICONST, Biased molecular dynamics