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 ([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=8. The units of [math]\displaystyle{ \xi_{0\mu} }[/math] correspond to units of the 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