[buster-discuss] Refinement with Iridium Hexamine
ruchan at ucsd.edu
Mon Dec 9 21:34:08 CET 2013
I'm currently trying to refine a structure that contains Iridium hexamines.
I'm using a cif file that I obtained from coot in the restraint section,
however I've run into an error with gelly. From gelly_screen.log it exits
*** ERROR in finding ccp4_atomtype data for (used) residue type: IRI
*** ERROR for atom name IR
*** ERROR this has a ccp4_energy_type: invali
*** ERROR but cannot find any vdw info for such an atom?
Could anyone advise on how to fix this problem?
University of California, San Diego
Toor Lab Research Group
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