SPRING V0: Difference between revisions
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{{TAGDEF|SPRING_V0|[real (array)]}} | {{TAGDEF|SPRING_V0|[real (array)]}} | ||
Description: The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the form: | Description: Consider the bias potential of the form: | ||
<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 \; | |||
</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. | |||
Optionally, the position of minimum (<math>\xi_{0\mu}</math>) can be shifted at a constant rate <math>\dot{\xi}_{\mu}</math>, i.e. | |||
<math> | |||
\xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t)\dot{\xi}_{\mu}(q) \; | |||
</math> | |||
The parameter {{TAG|SPRING_V0}} defines the rate at which the position of minimum (<math>\xi_{0\mu}</math>) of the harmonic bias potential of the 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 \; | ||
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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 {{TAG|SPRING_V0}} are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the 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 units of {{TAG|SPRING_V0}} are <math>uc/fs</math>, where <math>uc</math> corresponds to the units of the 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| | The number of items defined via {{TAG|SPRING_V0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | ||
Revision as of 08:38, 11 April 2023
SPRING_V0 = [real (array)]
Description: Consider the bias potential of the 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. Optionally, the position of minimum ([math]\displaystyle{ \xi_{0\mu} }[/math]) can be shifted at a constant rate [math]\displaystyle{ \dot{\xi}_{\mu} }[/math], i.e. [math]\displaystyle{ \xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t)\dot{\xi}_{\mu}(q) \; }[/math]
The parameter SPRING_V0 defines the rate at which the position of minimum ([math]\displaystyle{ \xi_{0\mu} }[/math]) of the harmonic bias potential of the 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]
is shifted,
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 SPRING_V0 are [math]\displaystyle{ uc/fs }[/math], where [math]\displaystyle{ uc }[/math] corresponds to the 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_V0 must be equal to [math]\displaystyle{ M_8 }[/math], otherwise the calculation terminates with an error message.