FBIAS A: Difference between revisions
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{{TAGDEF|FBIAS_A|[real (array)]}} | {{TAGDEF|FBIAS_A|[real (array)]}} | ||
Description: | Description: Defines the step height for the bias potential in <math>eV</math>. | ||
---- | |||
<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: | ||
\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> | |||
\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}} | 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}} | ||
---- | |||
[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]] | |||
Latest revision as of 14:11, 16 October 2024
FBIAS_A = [real (array)]
Description: Defines the step height for the bias potential in .
FBIAS_A defines the height of the step () in the Fermi-like step-shaped bias potential of the following form:
where the sum runs over all () coordinates the potential acts upon, which are defined in the ICONST file by setting the status to 4.
The units of are .
The number of items defined via FBIAS_A must be equal to , otherwise the calculation terminates with an error message.
Related tags and articles
FBIAS_R0, FBIAS_D, ICONST, Biased molecular dynamics