[phenixbb] Partial charges / fractional charges

Ed Pozharski epozh001 at umaryland.edu
Mon Jan 17 06:21:08 PST 2011

On Mon, 2011-01-17 at 14:19 +0100, Romain Talon wrote:
> It is maybe totally useless to put a charge equal to -0.5 instead of
> -1 
> for an oxygen which is involved in a non-covalent binding with an ion 
> but I didn't found any information about that... 

It probably is useless as electrostatics is not included in the geometry
term of the target function, afaiu.

"I'd jump in myself, if I weren't so good at whistling."
                               Julian, King of Lemurs

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