HILLS BIN: Difference between revisions
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Description: {{TAG|HILLS_BIN}} sets the number of steps after which the bias potential is updated in a metadynamics run (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]). | Description: {{TAG|HILLS_BIN}} sets the number of steps after which the bias potential is updated in a metadynamics run (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]). | ||
---- | ---- | ||
In [[ | In [[Metadynamics|metadynamics]] ({{TAG|MDALGO}}=11 {{!}} 21), the bias potential is given as | ||
:<math> | |||
\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\}}. | |||
</math> | |||
Thre parameters ({{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}}) must be provided by the user. | |||
The number of steps after which the bias potential is updated | |||
The number of steps after which the bias potential is updated is set by {{TAG|HILLS_BIN}}. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 09:30, 6 April 2022
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
- [math]\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\}}. }[/math]
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.