SPRING R0

SPRING_R0 = [real (array)] 

Description: The parameter SPRING_R0 defines position of minimum ([math]\displaystyle{ \xi_{0\mu} }[/math]) for the harmonic bias potential of the following form: [math]\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 \; }[/math] where the sum runs over all ([math]\displaystyle{ M_8 }[/math]) coordinates the potential acts upon ([math]\displaystyle{ \xi_{\mu}(q) }[/math]), which are defined in the ICONST-file by setting the status to 8. The units of [math]\displaystyle{ \xi{0\mu} }[/math] correspond to the units of coordinate the potential acts upon (e.g., [math]\displaystyle{ {\AA} }[/math] for coordinates with flag R, [math]\displaystyle{ rad. }[/math] for coordinates with flag A, dimensionless for coordinates with flag W, etc...). The number of items defined via SPRING_R0 must be equal to [math]\displaystyle{ M_8 }[/math], otherwise the calculation terminates with an error message.

Related tags and articles

SPRING_K SPRING_V0 ICONST Biased molecular dynamics