FBIAS R0: Difference between revisions
No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
{{TAGDEF|FBIAS_R0|[real (array)]}} | {{TAGDEF|FBIAS_R0|[real (array)]}} | ||
Description: | Description: 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>, 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. | ||
| Line 14: | Line 14: | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|FBIAS_A}} | {{TAG|FBIAS_A}}, | ||
{{TAG|FBIAS_D}} | {{TAG|FBIAS_D}}, | ||
{{FILE|ICONST}} | {{FILE|ICONST}}, | ||
{{TAG|Biased molecular dynamics}} | {{TAG|Biased molecular dynamics}} | ||
Revision as of 06:08, 24 April 2023
FBIAS_R0 = [real (array)]
Description: Defines the half-step position () 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]}},\;}](https://www.vasp.at/wiki/restbase/vasp.at/v1/media/math/render/svg/61fc57067114ea9b7f30c949d051044e7ef6bfb6)
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 units of correspond to units of the coordinate the potential acts upon (e.g., for coordinates with flag R, for coordinates with flag A, dimensionless for coordinates with flag W, etc...).
The number of items defined via FBIAS_R0 must be equal to , otherwise the calculation terminates with an error message.
