On 25/04/2024 13:01, FREITAG-POHL, STEFANIE wrote:
I have trouble adding a ligand with AceDRG in CCP4i2 into my refinement:
I put in a smilesstring and the ligand is written ok, but since I can
only chose already 'taken' 3-letter-codes the refinement always
crashes as there is a clash with existing library entries.
I suspect that the issue is not what you think it is.
Look at the refmac log and tell us the refmac command line and the
failure message.
Paul.
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