FBIAS R0: Difference between revisions

Latest revision as of 14:12, 16 October 2024

FBIAS_R0 = [real (array)]

Description: Defines the half-step position for the bias potential.

FBIAS_R0 defines the half-step position ( $\xi_{0\mu}$ ) 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 ]}, \; }

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 units of $\xi_{0\mu}$ correspond to units of the coordinate the potential acts upon (e.g., ${\AA}$ for coordinates with flag R, $rad.$ for coordinates with flag A, dimensionless for coordinates with flag W, etc...). The number of items defined via FBIAS_R0 must be equal to $M_4$ . Otherwise, the calculation terminates with an error message.

@@ Line 2: / Line 2: @@
 {{TAGDEF|FBIAS_R0|[real (array)]}}
-Description: The parameter {{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:
+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>
-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.
+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 number of items defined via {{TAG|FBIAS_R0}} must be equal to <math>M_4</math>, otherwise the calculation terminates with an error message.
+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 ==
-{{TAG|FBIAS_A}}
+{{TAG|FBIAS_A}},
-{{TAG|FBIAS_D}}
+{{TAG|FBIAS_D}},
 {{FILE|ICONST}}
-{{TAG|Biased molecular dynamics}}
+----
+[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]