[phenixbb] phenix.refine - blocking sorry error

Nathaniel Echols nechols at lbl.gov
Wed Apr 24 06:48:30 PDT 2013

On Wed, Apr 24, 2013 at 9:41 AM, Maxime Cuypers <maximecuypers at gmail.com> wrote:
> i just installed the latest buid of phenix : 1356
> i now get the following error in phenix.refine - this was ok with
> previous version
> '
> Sorry: Your refinement strategy includes anisotropic ADPs for hydrogen
> atoms refined individually; hydrogens should be left as isotropic even
> for individual refinement.
> '
> which is the new specific command to add to the .params file that will
> force anisotropic refinement of deuteriums please?
> PS: this is needed for my neutron structure refinement.

Sorry, I didn't realize that neutron refinement involved this when I
added the parameter check (which was intended to fix a very serious
bug that crashed the program).  I will send you a patch separately
that addresses the problem (and build 1359 or newer will also have the


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