FBIAS R0: Difference between revisions

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 ( $\xi_{0\mu}$ ) 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 12: / Line 12: @@
 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_D}},
-{{FILE|ICONST}},
+{{FILE|ICONST}}
-{{TAG|Biased molecular dynamics}}
 ----
 [[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]