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).

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

${\tilde {V}}(t,\xi )=h\sum _{i=1}^{\lfloor t/t_{G}\rfloor }\exp {\left\{-{\frac {|\xi ^{(t)}-\xi ^{(i\cdot t_{G})}|^{2}}{2w^{2}}}\right\}}.$

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 articles

Metadynamics, HILLS_H, HILLS_BIN, MDALGO

Examples that use this tag

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