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 the units of 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

SPRING_K SPRING_V ICONST Biased molecular dynamics