HILLS W

HILLS_W = [Real]
Default: HILLS_W = $10^{-3}$

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

{\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 width of the Gaussian hills $w$ (in units of the corresponding collective variable) is set by HILLS_W.

Related Tags and Sections

HILLS_H, HILLS_BIN, MDALGO

Examples that use this tag