SPRING K: Difference between revisions

Revision as of 08:00, 11 April 2023

SPRING_K = [real (array)]

The parameter SPRING_K defines force constants $\kappa_{\mu}$ for the harmonic bias of the following form: ${\displaystyle \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; }$ where the sum runs over all ( $M_8$ ) coordinates the potential acts upon ( $\xi_{\mu}(q)$ ), which are defined in the ICONST-file by setting the status to 8. The number of items defined via SPRING_K must be equal to $M_8$ , otherwise the calculation terminates with an error message.

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 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 number of items defined via {{TAG|SPRING_K}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.
+== Related tags and articles ==
+{{TAG|SPRING_R0}}
+{{TAG|SPRING_V}}
+{{TAG|Biased molecular dynamics}}