FBIAS A: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 20: Line 20:
{{FILE|ICONST}},
{{FILE|ICONST}},
{{TAG|Biased molecular dynamics}}
{{TAG|Biased molecular dynamics}}
----
[[Category:Molecular dynamics]][[Category:Biased molecular dynamics]]

Revision as of 06:21, 24 April 2023

FBIAS_A = [real (array)] 

Description: Defines the step height for the bias potential in .


FBIAS_A defines the height of the step () in the Fermi-like step-shaped bias potential 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 4. The units of are . The number of items defined via FBIAS_A must be equal to , otherwise the calculation terminates with an error message.

Related tags and articles

FBIAS_R0, FBIAS_D, ICONST, Biased molecular dynamics