[phenixbb] Partial charges / fractional charges

Ralf W. Grosse-Kunstleve rwgk at yahoo.com
Mon Jan 17 06:49:52 PST 2011

----- Original Message ----

> From: Ed Pozharski <epozh001 at umaryland.edu>
> To: PHENIX user mailing list <phenixbb at phenix-online.org>
> Sent: Mon, January 17, 2011 6:21:08 AM
> Subject: Re: [phenixbb] Partial charges / fractional charges
> 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.

Yes, that's true. Electrostatics are not used in phenix.refine since,
based on experience that it is not useful in this context.

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