Hi Stefanie, Can you manually edit the restraints file using TextEdit and find and replace and the pdb file of course? Other option is to use Grade or Grade2 and the smiles string if you have this software installed. I often find this easier than ccp4i2.
Best regards and good luck! Maria > On 25 Apr 2024, at 14:01, FREITAG-POHL, STEFANIE > <stefanie.freitag-p...@durham.ac.uk> wrote: > > Hi all, > > 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. > Is there any way around this? How do I add a novel ligand? > > Thanks so much for your help. > > Best wishes, > Stefanie > > > > Dr. Stefanie Freitag-Pohl (she/her) > Durham University > Department of Chemistry > South Road, Durham > DH1 3LE > United Kingdom > 0191 334 2596 > stefanie.freitag-p...@durham.ac.uk <mailto:stefanie.freitag-p...@durham.ac.uk> > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 Maria Håkansson, PhD, Principal Scientist SARomics Biostructures AB Medicon Village SE-223 81 Lund, Sweden Mobile: +46 (0)76 8585706 Web: www.saromics.com ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
