[CP2K:3105] MIN_DISP (fwd)
Rachel... at theochem.ruhr-uni-bochum.de
Wed Feb 16 17:31:56 CET 2011
MIN_DISP is the minimum displacement which has to be sampled from the
last hill before depositing the next hill, thus avoiding artefacts
caused by the accumulation of Gaussians on top each other ("hill
surfing"). A good rule of thumb for its value is 1.5 * SCALE, see
Ensing et al, J. Phys. Chem. B, 109, 6676--6687 (2005).
On Tue, 15 Feb 2011, Ross, Sun wrote:
> Dear cp2k developers:
> 1. Could you tell me the unit of "MIN_DISP" in 'CP2K_INPUT / MOTION /
> FREE_ENERGY / METADYN' section?
> 2. Does it have the same meaning with "MOVEMENT CHECK" in CPMD?
> 3. And, what is the suitable value. Can I set it to the same value
> with "SCALE" the HILL wideth?
> Looking forward your kindly reply.
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E-mail: rachel... at theochem.rub.de
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