Hi Fred, CCP4 distributes the shelxl binary on Linux. I've not checked yet, but perhaps it is also part of CCP4 on Windows?
Cheers -- David On Tue, 12 Mar 2024 at 09:38, Fred Vellieux <[email protected]> wrote: > Hello and thanks for the reply. > > My input file came from my checking SHELX manuals and SHELX instructions > on the web, and trying to modify them to suit my case. > > I tried olex2 on a Windows computer (somehow olex2 did not run on my Linux > box, and only v1.3 was able to install on that Windows machine and not the > latest v1.5). However, olex2 (the installation program) does not come with > Shelx program executables, and I could not locate the installers for the > shelx software on Windows. > > Hence I am running SHELXL in line command mode on my Linux box. > > Thank you again, > > Fred. > On 12/03/2024 10:12, David Waterman wrote: > > 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 <[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/ >> > -- > 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/
