[phenixbb] Heavy atoms outside of molecule

Brennan Bonnet Brennan.Bonnet at lightsource.ca
Tue Jan 15 13:07:08 PST 2013

Thanks Nat I see the Find Alternate Origin Symmetry Mate option GUI.  Where would I find a symmetry file for that?

From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] On Behalf Of Nathaniel Echols [nechols at lbl.gov]
Sent: Tuesday, January 15, 2013 2:59 PM
To: PHENIX user mailing list
Subject: Re: [phenixbb] Heavy atoms outside of molecule

On Tue, Jan 15, 2013 at 12:49 PM, Brennan Bonnet
<Brennan.Bonnet at lightsource.ca> wrote:
> Is there an option in Phenix that will fix the heavy atom positions so that they are at their equivalent positions within the molecule?

I hope I'm not misinterpreting the question, but I think this might do
what you want (in the current nightly builds):

phenix.sort_hetatms model.pdb

(Also in the GUI under "Model tools", but you'll need to enable
alpha-test features in the preferences to see it.)

phenixbb mailing list
phenixbb at phenix-online.org

More information about the phenixbb mailing list