phenix.refine - blocking sorry error
hello, 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. thanks for your help -- Dr. Maxime Cuypers Institut Laue Langevin (ILL), Deuteration lab Rue Jules Horowitz, 6, BP 156 38042 Grenoble cedex 9 France
On Wed, Apr 24, 2013 at 9:41 AM, Maxime Cuypers
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 fix). -Nat
participants (2)
-
Maxime Cuypers -
Nathaniel Echols