FBIAS R0

FBIAS_R0 = [real (array)] 

Description: The flag FBIAS_R0 defines the half-step position ($\xi _{0\mu }$) for the Fermi-like step-shaped bias potential of the following form:

${\tilde {V}}(\xi _{1},\dots ,\xi _{M_{4}})=\sum _{\mu =1}^{M_{4}}{\frac {A_{\mu }}{1+{\text{exp}}\left[-D_{\mu }({\frac {\xi (q)}{\xi _{0\mu }}}-1)\right]}}\;$

where the sum runs over all ($M_{4}$) coordinates the potential acts upon, which are defined in the ICONST-file by setting the status to 4. The units of $\xi _{0\mu }$ correspond to units of the coordinate the potential acts upon (e.g., ${\mathrm {\AA} }$ for coordinates with flag R, $rad.$ for coordinates with flag A, dimensionless for coordinates with flag W, etc...). The number of items defined via FBIAS_R0 must be equal to $M_{4}$, otherwise the calculation terminates with an error message.

Related tags and articles

FBIAS_A FBIAS_D ICONST Biased molecular dynamics