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> | ||
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://wikimedia.org/api/rest_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