SPRING V0: Difference between revisions

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

Latest revision as of 14:16, 16 October 2024

SPRING_V0 = [real (array)] 

Default: SPRING_V0 = 0 for all coordinates with status=8 in ICONST.

Description: Rate at which the bias potential is shifted in .


Consider the bias potential for a molecular-dynamics (MD) run of the form:

where the sum runs over all () coordinates the potential acts upon (). The coordinates are defined in the ICONST file by setting the status=8. Optionally, the position of minimum () can be shifted at a constant rate every MD step, i.e.,

where is the time step used in MD (POTIM). The rate can be defined via the parameter SPRING_V0 and its units are , where corresponds to the units of the 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_V0 must be equal to , otherwise the calculation terminates with an error message.

Related tags and articles

SPRING_K, SPRING_R0, ICONST, Biased molecular dynamics