Hi Roberto,

The changes to ensemble refinement (DEN, etc) should be available from any version of Phenix since ~Oct 2021 (https://github.com/cctbx/cctbx_project/commit/43bd136e4edce123ecc62197024f2e9b85d6b446#diff-1b8e1ff8c78fd59c0f50457dc543f0857aa8b162cc5ed91e1f1df38dae6db854)

N.B. this doesn't include the calculation of the Echt TLS B-factor model.  If you want to use those you can get Echt separately here:

https://pandda.bitbucket.io/pandemic/echt.html

Please then set the "import_tls_pdb" parameter to the path of PDB output from Echt.

All the best,

Tom

From: Roberto Battistutta <[email protected]>
Sent: 07 April 2025 16:18
To: [email protected] <[email protected]>
Subject: [phenixbb] DEN restraints and ECHT disorder models
 
Dear all,

From which version of Phenix are the DEN restraints and ECHT disorder models implemented in the ensemble refinement (as described in Ploscariu, N., Burnley, T., Gros, P. & Pearce, N. M. (2021). Improving sampling of crystallographic disorder in ensemble refinement. Acta Cryst. D77, 1357-1364)?

Thank you very much,

Roberto.


Roberto Battistutta
Associate Professor
Department of Chemical Sciences
University of Padua
via Marzolo 1, 35131 Padova - ITALY
tel. +39.049.827.5262
fax. +39.049.827.5829
[email protected]