Dear Fred, there is a Bruker mailing list (bruker-...@g-groups.wisc.edu), that acts as a ccp4bb for small molecule crystallography. As far as I know, there is no automatic inscription, and you should write to Ilia Guzei <igu...@chem.wisc.edu>
It is good you are on linux, that's one thing less to worry about. If you want to use SHELXL with Olex2, you need to add SHELXL to your PATH environment, either in a terminal from which you start Olex2, or into the 'start' script for Olex2. In SHELXLE, you can add the SHELXL command from the last menu item in the menu 'SHELX' SHELXL typically writes these types of error into the lst-file, underneath the line in question. If you copy the line, you most likely will get a quick answer. It probably refers to a line that starts with 4 characters which are neither a recognised SHELXL command (http://shelx.uni-goettingen.de/shelxl_html.php) nor a qualified atom line. Best, Tim On Tue, 12 Mar 2024 10:00:36 +0100 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. > -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A ######################################################################## 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/
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