SPRING V0: Difference between revisions

Revision as of 08:38, 11 April 2023

SPRING_V0 = [real (array)]

Description: Consider the bias potential of the form: ${\displaystyle \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; }$ 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. Optionally, the position of minimum ( $\xi_{0\mu}$ ) can be shifted at a constant rate $\dot{\xi}_{\mu}$ , i.e. ${\displaystyle \xi_{0\mu}(t+\Delta t) = \xi_{0\mu}(t)\dot{\xi}_{\mu}(q) \; }$

The parameter SPRING_V0 defines the rate at which the position of minimum ( $\xi_{0\mu}$ ) of the harmonic bias potential of the form: ${\displaystyle \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; }$ is shifted, 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 SPRING_V0 are $uc/fs$ , where $uc$ corresponds to the units of the coordinate the potential acts upon (e.g., ${\AA}$ 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_V0 must be equal to $M_8$ , otherwise the calculation terminates with an error message.

@@ Line 2: / Line 2: @@
 {{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>
 \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \;
@@ Line 9: / Line 21: @@
 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 number of items defined via {{TAG|SPRING_V}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.
+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

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