Dear Smith,
Given that your runs differ in presence of Individual B-factors,
Occupanies, Optimize X-ray/sterochemistry weight in the first run, in the
corresponding .eff file you should contain something like
strategy = *individual_sites *individual_sites_real_space rigid_body \
*individual_adp group_adp tls *occupancies group_anomalous
when in the second .eff file it should look like
strategy = *individual_sites *individual_sites_real_space rigid_body \
individual_adp group_adp tls occupancies group_anomalous
Pay attention to the stars.
Optimize X-ray flag should result in
optimize_xyz_weight = True
instead of
optimize_xyz_weight = False
Diff tools suggested by Tim should be useful to locate these small changes.
Best regards,
Oleg.
On Thu, Mar 19, 2015 at 7:09 AM, Smith Liu
Dear All,
Someone told me from the refine eff file, I can know what is my strategy for my refinement.
I have run 2 refines with the same input files, For one refine, in the graphical interface I have checked xyz-coordinates, Real-space, Individual B-factors, Occupanies, Optimize X-ray/sterochemistry weight, Automaticaly orrect N/Q/H erros. For the other refine, I only checked XYZcoordinates, Real-space and Autonomously correct N/Q/H errors.
I have checked the eff files from the 2 diffrent refines, but I cannot find any diffrence in the eff file.
Thus will you please tell me how to find the diffrence in the 2 eff files? Or my strategies for each refine was recorded in the other files?
I am looking forward to getting your reply.
Smith
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