Hi Fred, I find Olex2 and shelxle are both convenient interfaces to SHELXL refinement, that take care of some of the details of .ins file format for you. However, maybe you are stuck in the starting gate, depending on what is malformed in your input file. Where did your input files come from?
Cheers -- David On Tue, 12 Mar 2024 at 09:01, Fred Vellieux <frederic.velli...@lf1.cuni.cz> wrote: > Hi folks, > > I have a simple question: is there an electronic bulletin board for > small-molecule crystallography? I have checked the list of CCP projects > and there is no CCP-project for small molecule crystallography in the list. > > I am trying to run SHELXL, and it fails with the cryptic message "** BAD > ATOM OR UNKNOWN INSTRUCTION **". > > The alternative for me would be of course to use software meant for > macromolecular cystallography (that I know) on small molecule > diffraction data. And using the small molecule coordinate files > transformed to a suitable format. I don't know if this is feasible or > even advised. Probably not. > > Thanks, > > Fred. > > -- > MedChem, 1st F. Medicine, Charles University > BIOCEV, Vestec, Czech Republic > > ######################################################################## > > 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/ > ######################################################################## 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/
