FBIAS D: Difference between revisions

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 $D_{\mu}$ , which controls the slope of the central part of the Fermi-like step-shaped bias potential of the following form:

${\displaystyle \tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]}, \; }$

where the sum runs over all ( $M_4$ ) coordinates the potential acts upon, which are defined in the ICONST-file by setting the status to 4. The parameters $D_{\mu}$ are dimensionless. The number of items defined via FBIAS_D must equal to $M_4$ , otherwise the calculation terminates with an error message.

@@ Line 2: / Line 2: @@
 {{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>
-\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>
@@ Line 11: / Line 13: @@
 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.
 == Related tags and articles ==
-{{TAG|FBIAS_R0}}
+{{TAG|FBIAS_R0}},
-{{TAG|FBIAS_A}}
+{{TAG|FBIAS_A}},
-{{FILE|ICONST}}
+{{FILE|ICONST}},
 {{TAG|Biased molecular dynamics}}
+----
+[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]