SPRING_R0

SPRING_R0 = [real (array)] 

Description: The parameter SPRING_R0 defines position of 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 to 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

SPRING_K SPRING_V0 ICONST Biased molecular dynamics