Dear Fred, You need to register for the Windows (and other OS) installers if you want the stand-alone version of Shelx.
The form is at https://shelx.uni-goettingen.de/register.php We have it running on Windows, although this version came with our Bruker X-ray generator. Hope this helps, Andy ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Fred Vellieux <frederic.velli...@lf1.cuni.cz> Sent: 12 March 2024 09:38 To: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> Subject: Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography External Sender: Use caution. 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 <frederic.velli...@lf1.cuni.cz<mailto: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<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by www.jiscmail.ac.uk<http://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 The Francis Crick Institute Limited is a registered charity in England and Wales no. 1140062 and a company registered in England and Wales no. 06885462, with its registered office at 1 Midland Road London NW1 1AT ######################################################################## 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/
