SPRING R0: Difference between revisions

Latest revision as of 14:16, 16 October 2024

SPRING_R0 = [real (array)]

Description: Position of the minimum for a harmonic bias potential.

The parameter SPRING_R0 defines the position of the minimum ( $\xi_{0\mu}$ ) for the harmonic bias potential of the following 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=8. The units of $\xi_{0\mu}$ correspond to 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_R0 must be equal to $M_8$ , otherwise the calculation terminates with an error message.

@@ Line 2: / Line 2: @@
 {{TAGDEF|SPRING_R0|[real (array)]}}
-Description: The parameter {{TAG|SPRING_R0}} defines position of minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following form:
+Description: Position of the minimum for a harmonic bias potential.
-<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 \;
+The parameter {{TAG|SPRING_R0}} defines the position of the minimum (<math>\xi_{0\mu}</math>) for the harmonic bias potential of the following 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.
-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...)
+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 <code>status=8</code>.
+The units of <math>\xi_{0\mu}</math> correspond to 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_R0}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message.
 == Related tags and articles ==
-{{TAG|SPRING_K}}
+{{TAG|SPRING_K}},
-{{TAG|SPRING_V}}
+{{TAG|SPRING_V0}},
-{{FILE|ICONST}}
+{{FILE|ICONST}},
 {{TAG|Biased molecular dynamics}}
+----
+[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]]