[phenixbb] heavy atom in pdb for refinement
PAfonine at lbl.gov
Fri Sep 11 15:54:13 PDT 2009
> I have Zn atoms in my pdb for refinement. However, it failed with the
> following scripts. Do I have to create a libary of this heavy atom?
no, you shouldn't. Zn should be recognized automatically if it is
properly defined in input PDB file. I just verified that if it is
formatted like this:
HETATM 2306 ZN ZN D 1 24.598 75.945 -1.390 1.00
then it works fine. I'm not sure if capitalization is important as well
as HETATM instead of ATOM - this is something you can try in no time.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the phenixbb