FBIAS R0: Difference between revisions
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{{TAGDEF|FBIAS_R0|[real (array)]}} | {{TAGDEF|FBIAS_R0|[real (array)]}} | ||
Description: | Description: Defines the half-step position for the bias potential. | ||
---- | |||
{{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for 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> | ||
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>\xi_{0\mu}</math> correspond to units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...). | The units of <math>\xi_{0\mu}</math> correspond to units of the coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...). | ||
The number of items defined via {{TAG|FBIAS_R0}} must be equal to <math>M_4</math>, | The number of items defined via {{TAG|FBIAS_R0}} 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_A}} | {{TAG|FBIAS_A}}, | ||
{{TAG|FBIAS_D}} | {{TAG|FBIAS_D}}, | ||
{{FILE|ICONST}} | {{FILE|ICONST}} | ||
---- | |||
[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]] | |||
Latest revision as of 10:21, 24 April 2023
FBIAS_R0 = [real (array)]
Description: Defines the half-step position for the bias potential.
FBIAS_R0 defines the half-step position () for 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 units of correspond to units of the coordinate the potential acts upon (e.g., for coordinates with flag R, for coordinates with flag A, dimensionless for coordinates with flag W, etc...).
The number of items defined via FBIAS_R0 must be equal to . Otherwise, the calculation terminates with an error message.
