SPRING K: Difference between revisions

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{{TAG|Biased molecular dynamics}}
{{TAG|Biased molecular dynamics}}
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[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]
[[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Biased molecular dynamics]]

Revision as of 09:32, 15 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