SPRING K: Difference between revisions
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{{TAGDEF|SPRING_K|[real (array)]}} | {{TAGDEF|SPRING_K|[real (array)]}} | ||
Description: The parameter {{TAG|SPRING_K}} defines force constants <math>\kappa_{\mu}</math> for the harmonic bias of the following form: | Description: 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 \; | ||
Revision as of 08:05, 11 April 2023
SPRING_K = [real (array)]
Description: The parameter SPRING_K defines force constants ([math]\displaystyle{ \kappa_{\mu}) }[/math] for the harmonic bias of the following 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. The number of items defined via SPRING_K must be equal to [math]\displaystyle{ M_8 }[/math], otherwise the calculation terminates with an error message.