FBIAS D: Difference between revisions

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{{TAGDEF|FBIAS_D|[real (array)]}}
{{TAGDEF|FBIAS_D|[real (array)]}}


Description: The flag {{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:
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}}
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[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Revision as of 06:27, 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:

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