HILLS BIN: Difference between revisions

Latest revision as of 11:56, 16 October 2024

HILLS_BIN = [Integer]
Default: HILLS_BIN = NSW

Description: HILLS_BIN sets the number of steps after which the bias potential is updated in a metadynamics run (in case VASP was compiled with -Dtbdyn).

In metadynamics (MDALGO=11 | 21), the bias potential is given as

{\displaystyle \tilde{V}(t,\xi) = h \sum_{i=1}^{\lfloor t/t_G \rfloor} \exp{\left\{ -\frac{|\xi^{(t)}-\xi^{(i \cdot t_G)}|^2}{2 w^2} \right\}}. }

Thre parameters (HILLS_H, HILLS_W, and HILLS_BIN) must be provided by the user.

The number of steps after which the bias potential is updated is set by HILLS_BIN.

@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:HILLS_BIN}}
 {{TAGDEF|HILLS_BIN|[Integer]|{{TAG|NSW}}}}
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 == Related tags and articles ==
+[[:Category:Metadynamics|Metadynamics]],
 {{TAG|HILLS_H}},
 {{TAG|HILLS_W}},
+{{FILE|HILLSPOT}},
 {{TAG|MDALGO}}
@@ Line 23: / Line 24: @@
 ----
-[[Category:INCAR tag]][[Category:Molecular Dynamics]][[Category:Metadynamics]]
+[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]