HILLS W: Difference between revisions

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{{TAGDEF|HILLS_W|[Real]|<math>10^{-3}</math>}}
{{DISPLAYTITLE:HILLS_W}}{{TAGDEF|HILLS_W|[Real]|<math>10^{-3}</math>}}


Description: {{TAG|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 [[Precompiler_flags|-Dtbdyn]]).
Description: {{TAG|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 [[Precompiler_flags|-Dtbdyn]]).
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In [[MDALGO#Metadynamics|metadynamics]] ({{TAG|MDALGO}}=11 {{!}} 21), the parameters for bias potential ({{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}}) must be provided by the user.
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 width of the Gaussian hills (in units of the corresponding collective variable) used in the [[MDALGO#Metadynamics|metadynamics]] is set by means of the {{TAG|HILLS_W}}-tag.
The width of the Gaussian hills <math>w</math> (in units of the corresponding collective variable) is set by {{TAG|HILLS_W}}.


== Related Tags and Sections ==
== Related tags and articles ==
[[:Category:Metadynamics|Metadynamics]],
{{TAG|HILLS_H}},
{{TAG|HILLS_H}},
{{TAG|HILLS_BIN}},
{{TAG|HILLS_BIN}},
{{FILE|HILLSPOT}},
{{TAG|MDALGO}}
{{TAG|MDALGO}}


{{sc|HILLS_W|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:Dynamics]]
[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]

Latest revision as of 11:56, 16 October 2024

HILLS_W = [Real]
Default: HILLS_W =  

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

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

The width of the Gaussian hills (in units of the corresponding collective variable) is set by HILLS_W.

Related tags and articles

Metadynamics, HILLS_H, HILLS_BIN, HILLSPOT, MDALGO

Examples that use this tag