To: PHENIX user mailing list <phenixbb@phenix-online.org>
From: Pavel Afonine <PAfonine@lbl.gov>
Sent by: phenixbb-bounces@phenix-online.org
Date: 04/16/2010 06:21PM
Subject: Re: [phenixbb] Fix rotamers

Hi Jason,

sorry for the lack of documentation on this matter.

I posted some information about real-space refinement on phenixbb several times within last month. Here it is:

http://cci.lbl.gov/~afonine/rsr.pdf

but I agree this doesn't replace the proper documentation.

Let me know if you have any questions.

Pavel.


On 4/16/10 12:52 PM, Jason C Porta wrote:

Hi everyone,

I'm currently looking for some info on the "fix rotamer" option in phenix.refine. I searched the online docs and board archives, but came up empty.

Could someone please explain to me how the software carries out the rotamer refinement? From the log file it looks like a map is calculated for each rotamer followed by a real-space refinement? Am I thinking on the right track?

Thanks in advance!
Jason

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