HILLS W: Difference between revisions
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{{DISPLAYTITLE:HILLS_W}} | |||
{{TAGDEF|HILLS_W|[Real]|<math>10^{-3}</math>}} | {{TAGDEF|HILLS_W|[Real]|<math>10^{-3}</math>}} | ||
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The width of the Gaussian hills <math>w</math> (in units of the corresponding collective variable) is set by {{TAG|HILLS_W}}. | The width of the Gaussian hills <math>w</math> (in units of the corresponding collective variable) is set by {{TAG|HILLS_W}}. | ||
== Related | == Related tags and articles == | ||
{{TAG|HILLS_H}}, | {{TAG|HILLS_H}}, | ||
{{TAG|HILLS_BIN}}, | {{TAG|HILLS_BIN}}, | ||
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---- | ---- | ||
[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Metadynamics]] | [[Category:INCAR tags]][[Category:Molecular Dynamics]][[Category:Metadynamics]] | ||
Revision as of 16:45, 6 April 2022
HILLS_W = [Real]
Default: HILLS_W = [math]\displaystyle{ 10^{-3} }[/math]
Description: HILLS_W specifies the width of the Gaussian hill (in units of the corresponding collective variable) used in metadynamics (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 width of the Gaussian hills [math]\displaystyle{ w }[/math] (in units of the corresponding collective variable) is set by HILLS_W.