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. | ||
---- | |||
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> | ::<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 \; | \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:INCAR]][[Category:Advanced molecular-dynamics sampling]] | |||
Latest revision as of 14:16, 16 October 2024
SPRING_R0 = [real (array)]
Description: Position of the minimum for a harmonic bias potential.
The parameter SPRING_R0 defines the position of the minimum () for the harmonic bias potential of the following form:
where the sum runs over all () coordinates the potential acts upon (), which are defined in the ICONST file by setting the status=8.
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 SPRING_R0 must be equal to , otherwise the calculation terminates with an error message.
Related tags and articles
SPRING_K, SPRING_V0, ICONST, Biased molecular dynamics