Henry There is a PhenixBB that is more relevant to eLBOW questions but if you send me (directly) the inputs you used and tried, I can help you.
Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Email : nwmoria...@lbl.gov Web : CCI.LBL.gov ORCID : orcid.org/0000-0001-8857-9464 On Mon, Jun 12, 2023 at 3:06 AM Henry Padley < 0000a46e12e1d431-dmarc-requ...@jiscmail.ac.uk> wrote: > Hi all, > > > I'm trying to generate a CIF file of an iridium piano stool complex ligand > (Cp*Ir-Phenanthroline). > > Can Phenix eLBOW generate correctly restrained aromatic ring systems > which stay flat in refinement? > > The phenanthroline bonds in the output CIF are listed as "aromatic" in the > REEL text table but they are not recognised as such in refinement. I've > tried manually editing the CIF via this text table to produce the > alternating "double/single bond" structure but it still puckers slightly in > refinement. > > My eLBOW input is a PDB file of the ligand (I have also tried SDF input). > I have tried Automatic and eLBOW AM1 QM settings. Might a different > Geometry optimisation software selectable within eLBOW generate the > restrained phenanthroline? > > Any advice greatly appreciated. > > > Henry Padley, MSci > School of Pharmacy > University of Nottingham > > This message and any attachment are intended solely for the addressee > and may contain confidential information. If you have received this > message in error, please contact the sender and delete the email and > attachment. > > Any views or opinions expressed by the author of this email do not > necessarily reflect the views of the University of Nottingham. Email > communications with the University of Nottingham may be monitored > where permitted by law. > > > > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## 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/
