SPRING R0: Difference between revisions

Revision as of 08:34, 11 April 2023

SPRING_R0 = [real (array)]

Description: The parameter SPRING_R0 defines position of minimum ( $ξ_{0 μ}$ ) for the harmonic bias potential of the following form: $\tilde{V} (ξ_{1}, \dots, ξ_{M_{8}}) = \sum_{μ = 1}^{M} \frac{1}{2} κ_{μ} (ξ_{μ} (q) - ξ_{0 μ})^{2}$ where the sum runs over all ( $M_{8}$ ) coordinates the potential acts upon ( $ξ_{μ} (q)$ ), which are defined in the ICONST-file by setting the status to 8. The units of $ξ_{0 μ}$ correspond to units of the coordinate the potential acts upon (e.g., $Å$ for coordinates with flag R, $r a d .$ for coordinates with flag A, dimensionless for coordinates with flag W, etc...). The number of items defined via SPRING_R0 must be equal to $M_{8}$ , otherwise the calculation terminates with an error message.

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 </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}}-file by setting the status to 8.
-The units of <math>\xi{0\mu}</math> correspond to the units of 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.

Revision as of 08:34, 11 April 2023

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