SPRING R0: Difference between revisions
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== Related tags and articles == | == Related tags and articles == | ||
{{TAG| | {{TAG|SPRING_K}} | ||
{{TAG|SPRING_V}} | {{TAG|SPRING_V}} | ||
{{FILE|ICONST}} | |||
{{TAG|Biased molecular dynamics}} | {{TAG|Biased molecular dynamics}} | ||
Revision as of 08:08, 11 April 2023
SPRING_R0 = [real (array)]
Description: The parameter SPRING_R0 defines position of minimum ([math]\displaystyle{ \xi_{0\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_R0 must be equal to [math]\displaystyle{ M_8 }[/math], otherwise the calculation terminates with an error message.