FBIAS D: Difference between revisions
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{{TAGDEF|FBIAS_D|[real (array)]}} | {{TAGDEF|FBIAS_D|[real (array)]}} | ||
Description: | 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]] | |||
Latest revision as of 06:28, 24 April 2023
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:
![{\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]}},\;}](https://www.vasp.at/wiki/restbase/vasp.at/v1/media/math/render/svg/61fc57067114ea9b7f30c949d051044e7ef6bfb6)
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