SPRING K: Difference between revisions
No edit summary |
No edit summary |
||
| (2 intermediate revisions by 2 users not shown) | |||
| Line 2: | Line 2: | ||
{{TAGDEF|SPRING_K|[real (array)]}} | {{TAGDEF|SPRING_K|[real (array)]}} | ||
Description: The parameter {{TAG|SPRING_K}} defines force constants (<math>\kappa_{\mu} | Description: Force constant for harmonic bias potential. | ||
---- | |||
The parameter {{TAG|SPRING_K}} defines force constants (<math>\kappa_{\mu}</math>) for the harmonic bias 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 | 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</code> to 8. | ||
The units of <math>\kappa_{\mu}</math> are <math>eV/uc</math> where <math>uc</math> 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 units of <math>\kappa_{\mu}</math> are <math>eV/uc</math> where <math>uc</math> 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_K}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | The number of items defined via {{TAG|SPRING_K}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|SPRING_R0}} | {{TAG|SPRING_R0}}, | ||
{{TAG|SPRING_V0}} | {{TAG|SPRING_V0}}, | ||
{{FILE|ICONST}} | {{FILE|ICONST}}, | ||
{{TAG|Biased molecular dynamics}} | {{TAG|Biased molecular dynamics}} | ||
---- | |||
[[Category:INCAR]][[Category:Advanced molecular-dynamics sampling]] | |||
Latest revision as of 14:16, 16 October 2024
SPRING_K = [real (array)]
Description: Force constant for harmonic bias potential.
The parameter SPRING_K defines force constants () for the harmonic bias of the following form:
where the sum runs over all () coordinates the potential acts upon (), which are defined in the ICONST file by setting the status to 8.
The units of are where units of coordinate the potential acts upon (e.g., for coordinates with flag R, for coordinates with flag A, dimensionless for coordinates with flag W, etc...)
The number of items defined via SPRING_K must be equal to , otherwise the calculation terminates with an error message.
Related tags and articles
SPRING_R0, SPRING_V0, ICONST, Biased molecular dynamics