[phenixbb] Re: DEN restraints and ECHT disorder models

hello On Sun, Apr 13, 2025, 7:51 PM Tom Burnley - STFC UKRI < [email protected]> wrote:

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/43bd136e4edce123ecc62197024f2e... )

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 *Sent:* 07 April 2025 16:18 *To:* [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

https://www.google.com/maps/search/Padua+%0D%0A+via%0D%0A+Marzolo+1,+35131+Padova+-+ITALY?entry=gmail&source=gAssociate Professor Department of Chemical Sciences University of Padua https://www.google.com/maps/search/Padua+%0D%0A+via%0D%0A+Marzolo+1,+35131+Padova+-+ITALY?entry=gmail&source=g via Marzolo 1, 35131 https://www.google.com/maps/search/Padua+%0D%0A+via%0D%0A+Marzolo+1,+35131+Padova+-+ITALY?entry=gmail&source=g Padova - ITALY https://www.google.com/maps/search/Padua+%0D%0A+via%0D%0A+Marzolo+1,+35131+Padova+-+ITALY?entry=gmail&source=g tel. +39.049.827.5262 fax. +39.049.827.5829 [email protected]

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