SPRING R0: Difference between revisions
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{{TAGDEF|SPRING_R0|[real (array)]}} | {{TAGDEF|SPRING_R0|[real (array)]}} | ||
Description: The parameter {{TAG|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias of the following form: | Description: The parameter {{TAG|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form: | ||
<math> | <math> | ||
\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; | \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> | </math> | ||
where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE|ICONST}}-file by setting the status to 8. | where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE|ICONST}}-file by setting the status to 8. | ||
The units of <math>\xi{0\mu}</math> correspond to the units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...) | |||
The number of items defined via {{TAG|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | The number of items defined via {{TAG|SPRING_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | ||
Revision as of 08:23, 11 April 2023
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.