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Dear all, Finally I solve this problem after I set the stdev as 0.005. I thought that stdev means standard deviation, there might be some other meanings, right? I will check the manual again. All the best, Qinghua -------- Original Message --------
Dear all, I am trying to construct a model with four HIS binding to a copper. I set the distance constraints for ND1--CU as 2.0 angstrom, but the distances between ND1 and CU of the constructed models are around 2.5 angstrom, it seems that the constraints failed. Acctually, when I checked the model, I found that the distances could be around 2.0 angstrom if CU was just moved a little bit. rsr.add(forms.gaussian(group=physical.xy_distance, feature=features.distance(at['ND1:13:X'],at['CU:43:Y']), mean=2.00, stdev=0.05)) rsr.add(forms.gaussian(group=physical.xy_distance, feature=features.distance(at['ND1:14:X'],at['CU:43:Y']), mean=2.00, stdev=0.05)) Could someone tell me what kinds of reasons could result in restraints failure? Thanks very much! All the best, Qinghua |