On Sep 11, 2009, at 3:54 PM, Pavel Afonine wrote:
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 5.00 ZN
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.
I'm pretty sure capitalization is indeed important, because I had a similar problem in both phenix.refine and eLBOW with manganese (MN is okay, Mn is not). ------------------- Nathaniel Echols Lawrence Berkeley Lab 510-486-5136 [email protected]