SPRING R0: Difference between revisions
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{{TAGDEF|SPRING_R0|[real (array)]}} | {{TAGDEF|SPRING_R0|[real (array)]}} | ||
Description: The parameter {{TAG|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form: | Description: Position of the minimum for a harmonic bias potential. | ||
<math> | ---- | ||
\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; | The parameter {{TAG|SPRING_R0}} defines the position of the minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form: | ||
::<math> | |||
\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2, \; | |||
</math> | </math> | ||
where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE|ICONST}} | |||
where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE|ICONST}} file by setting the <code>status=8</code>. | |||
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|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | The number of items defined via {{TAG|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|SPRING_K}} | {{TAG|SPRING_K}}, | ||
{{TAG|SPRING_V0}} | {{TAG|SPRING_V0}}, | ||
{{FILE|ICONST}} | {{FILE|ICONST}}, | ||
{{TAG|Biased molecular dynamics}} | {{TAG|Biased molecular dynamics}} | ||
---- | |||
[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]] | |||
Latest revision as of 07:07, 24 April 2023
SPRING_R0 = [real (array)]
Description: Position of the minimum for a harmonic bias potential.
The parameter SPRING_R0 defines the position of the minimum (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \xi_{0\mu}} ) for the harmonic bias potential of the following form:
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2, \; }
where the sum runs over all (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle M_{8}}
) coordinates the potential acts upon (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \xi _{\mu }(q)}
), which are defined in the ICONST file by setting the status=8.
The units of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \xi_{0\mu}}
correspond to units of the coordinate the potential acts upon (e.g., Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle {\mbox{\AA} }}
for coordinates with flag R, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle rad.}
for coordinates with flag A, dimensionless for coordinates with flag W, etc...).
The number of items defined via SPRING_R0 must be equal to Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle M_{8}}
, otherwise the calculation terminates with an error message.
Related tags and articles
SPRING_K, SPRING_V0, ICONST, Biased molecular dynamics