SPRING_R0

SPRING_R0 = [real (array)]

Description: Position of the minimum for a harmonic bias potential.

The parameter SPRING_R0 defines the position of the minimum ( $\xi_{0\mu}$ ) for the harmonic bias potential 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=8. The units of $\xi_{0\mu}$ correspond to units of the 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_R0 must be equal to $M_8$ , otherwise the calculation terminates with an error message.

Related tags and articles