[phenixbb] NCS matrices

Terwilliger, Thomas Charles terwilliger at lanl.gov
Thu Dec 10 13:32:56 PST 2015

Hi Reza,
This could be a difference in whether space-group symmetry is being applied in the NCS operators or not.  If you do not want it to be applied, use a very large (dummy) cell in your CRYST1 PDB record. (Very recent nightly builds also have the keyword use_space_group_symmetry=False to have the same effect.)
Let me know if that doesn't help!
All the best,
Tom T

From: phenixbb-bounces at phenix-online.org <phenixbb-bounces at phenix-online.org> on behalf of Reza Khayat <rkhayat at ccny.cuny.edu>
Sent: Thursday, December 10, 2015 9:15 AM
To: PHENIX user mailing list
Subject: [phenixbb] NCS matrices


The  translation vector is large, the NCS matrices determined by phenix.simple_ncs_from_pdb do not agree with rotation and translation matrices attained using other software -this does not happen when the translation vectors are small. Is this a bug, or is it from a difference in convention? If the latter, how can one go from the phenix convention to another convention?

Best wishes,

Reza Khayat, PhD
Assistant Professor
City College of New York
Department of Chemistry
New York, NY 10031

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