Re: [phenixbb] Partial charges / fractional charges

----- Original Message ----

From: Ed Pozharski To: PHENIX user mailing list 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. Ralf