FBIAS D: Difference between revisions
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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> | ||
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{{TAG|Biased molecular dynamics}} | {{TAG|Biased molecular dynamics}} | ||
---- | ---- | ||
[[Category: | [[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]] | ||
Latest revision as of 14:12, 16 October 2024
FBIAS_D = [real (array)]
Description: Sets the slope of the bias potential.
FBIAS_D defines the parameter , which controls the slope of the central part of 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 parameters are dimensionless.
The number of items defined via FBIAS_D must equal to , otherwise the calculation terminates with an error message.
Related tags and articles
FBIAS_R0, FBIAS_A, ICONST, Biased molecular dynamics