[phenixbb] Partial charges / fractional charges
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
> 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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