SPRING K: Difference between revisions
(Created page with "The parameter SPRING_K defines force constants <math>\kappa_{\mu}</math> for the harmonic bias of the following form: <math> \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M...") |
No edit summary |
||
| Line 1: | Line 1: | ||
The parameter SPRING_K defines force constants <math>\kappa_{\mu}</math> for the harmonic bias of the following form: | {{DISPLAYTITLE:SPRING_K}} | ||
{{TAGDEF|SPRING_K|[real (array)]}} | |||
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> | ||
The | 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 number of items defined via {{TAG|SPRING_K}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | |||
Revision as of 07:57, 11 April 2023
SPRING_K = [real (array)]
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 number of items defined via SPRING_K must be equal to , otherwise the calculation terminates with an error message.