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. | ||
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{{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}} | ||
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[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | |||
Latest revision as of 13:40, 7 March 2025
FBIAS_R0 = [real (array)]
Description: Defines the half-step position for the bias potential.
FBIAS_R0 defines the half-step position ([math]\displaystyle{ \xi_{0\mu} }[/math]) for the Fermi-like step-shaped bias potential of the following form:
- [math]\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 ]}, \; }[/math]
where the sum runs over all ([math]\displaystyle{ M_4 }[/math]) coordinates the potential acts upon, which are defined in the ICONST file by setting the status to 4.
The units of [math]\displaystyle{ \xi_{0\mu} }[/math] correspond to units of the coordinate the potential acts upon (e.g., [math]\displaystyle{ {\AA} }[/math] for coordinates with flag R, [math]\displaystyle{ rad. }[/math] for coordinates with flag A, dimensionless for coordinates with flag W, etc...).
The number of items defined via FBIAS_R0 must be equal to [math]\displaystyle{ M_4 }[/math]. Otherwise, the calculation terminates with an error message.