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:

{\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., ${\mathrm {\AA} }$ 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