FBIAS R0

FBIAS_R0 = [real (array)] 

Description: The flag FBIAS_R0 defines the half-step position ([math]\displaystyle{ \xi_{0\mu} }[/math]) for 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{ \xi_{0\mu} }[/math] correspond to units of the coordinate the potential acts upon (e.g., [math]\displaystyle{ {\AA} }[/math] for coordinates with flag R, [math]\displaystyle{ rad. }[/math] for coordinates with flag A, dimensionless for coordinates with flag W, etc...). The number of items defined via FBIAS_R0 must be equal to [math]\displaystyle{ M_4 }[/math], otherwise the calculation terminates with an error message.

Related tags and articles

FBIAS_A FBIAS_D ICONST Biased molecular dynamics