FBIAS A

FBIAS_A = [real (array)] 

Description: Defines the step height for the bias potential in [math]\displaystyle{ eV }[/math].

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FBIAS_A defines the height of the step ([math]\displaystyle{ A_{\mu} }[/math]) in the Fermi-like step-shaped bias potential of the following form:

[math]\displaystyle{ \tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]}, \; }[/math]

where the sum runs over all ([math]\displaystyle{ M_4 }[/math]) coordinates the potential acts upon, which are defined in the ICONST file by setting the status to 4. The units of [math]\displaystyle{ A_{\mu} }[/math] are [math]\displaystyle{ eV }[/math]. The number of items defined via FBIAS_A must be equal to [math]\displaystyle{ M_4 }[/math], otherwise the calculation terminates with an error message.

Related tags and articles

FBIAS_R0, FBIAS_D, ICONST, Biased molecular dynamics

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