SPRING K

SPRING_K = [real (array)] 

Description: The parameter SPRING_K defines force constants ($\kappa_{\mu})$ for the harmonic bias of the following form: $\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;$ 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 units of $\kappa_{\mu}$ are $eV/uc$ where $uc$ units of coordinate the potential acts upon (e.g., ${\AA}$ for coordinates with flag R, $rad.$ for coordinates with flag A, dimensionless for coordinates with flag W, etc...) The number of items defined via SPRING_K must be equal to $M_8$, otherwise the calculation terminates with an error message.

Related tags and articles

SPRING_R0 SPRING_V0 ICONST Biased molecular dynamics