Hi Fred There *used* to be CCP14 (for small molecules and powders), but this lost funding many years ago.
In the UK, I’d contact the National Crystallography Service at Southampton to see if they have any pointers to bulletin boards - I have a vague recollection of one but can’t remember the details. Simon Coles is in charge there and may be able to help. John Warren (now at Manchester) used to be very active on the BB I remember existing - he may be able to help directly with things like this. As for your particular question, someone here may be familiar with SHELXL .ins files and be able to answer you directly - 30 years ago I *would* have been able to spot problems in these files at a glance, but lack of practice means that I doubt I could do the same these days! best wishes Harry > On 12 Mar 2024, at 09:00, Fred Vellieux <[email protected]> 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/
