26 Jun
2011
26 Jun
'11
5:04 a.m.
Pavel, I just ran the same job using the last official release (743). Some differences:
When the change occurred (between which version numbers)? Some where in between 743 and dev-798.
Does the peak disappear if you do the same calculation using an older version?
Yes, I see no positive or negative peaks for the Mg ion (nor my ligand).
There is no general remedy - it's all case-dependent. Does its B-factor differ significantly from surrounding atoms?
Yes, the B-factor for the ligand is 20 on average. The surrounding residues and cofactor are 10 or below. But, as I mentioned above, I see no positive peak density this time around. -- Yuri Pompeu