HILLS BIN

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).

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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 number of steps after which the bias potential is updated is set by HILLS_BIN.

Related tags and articles

Metadynamics, HILLS_H, HILLS_W, HILLSPOT, MDALGO

Examples that use this tag

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