SPRING K: Difference between revisions
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Description: The parameter {{TAG|SPRING_K}} defines force constants (<math>\kappa_{\mu})</math> for the harmonic bias of the following form: | Description: The parameter {{TAG|SPRING_K}} defines force constants (<math>\kappa_{\mu})</math> for the harmonic bias 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}}-file by setting the <code>status</code> to 8. | 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</code> to 8. | ||
The units of <math>\kappa_{\mu}</math> are <math>eV/uc</math> where <math>uc</math> 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>\kappa_{\mu}</math> are <math>eV/uc</math> where <math>uc</math> 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...) | ||
Revision as of 08:43, 11 April 2023
SPRING_K = [real (array)]
Description: The parameter SPRING_K defines force constants ( for the harmonic bias 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 to 8.
The units of are where units of 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_K must be equal to , otherwise the calculation terminates with an error message.