Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

Hi Fred, You can place the SHELXL binary anywhere, but you need to tell OLEX2, e.g. by modifying the PATH-variable (search for 'ENVIRONMENT' in the WINDOWS search field. The current working directory (CWD) is part of the PATH in Windows by default, hence by copying shelxl.exe to where you installe

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

Hi, In fact the problem was solved with the help of Ivica Dilovic from Zagreb who suggested some changes to the shelxl .ins file. After these modifications the cryptic error message was still there, but the modifications made me try to remove one card. That did it. So the part that is concer

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

Fred, nobody would be offended if you'd just post your SHELXL .ins file here; there are enough experienced crystallographers to spot the mistake. Best would be if you could pare it down to small size, but such that it is still reproducible (my own experience is that this almost always makes me

[ccp4bb] Structure Meets Function Webinar #31

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[ccp4bb] Reminder: Deadline for SwissFEL Call for 2024-II

Dear all, I brief reminder that the SwissFEL 2024-II period will close on Friday the 15th of March. Should you wish to submit a proposal, now would be an admirable time to do so. Please consult the following website to obtain general information about the call, the status of the available inst

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

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 It is good you are on linux, that's one thing less to worry about. If you wa

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

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 d

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

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

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

Hello again, I'll try ccp4 for Windows when I am back at home (where Windows "lives" in my case). I have certainly tried shelxle. If I remember well what is provided is a .deb file. I used alien to convert that to a .rpm file, and installation failed because of issues I can't remember (the L

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

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 wrote: > Hello and thanks for the reply. > > My input file came from my checking SHELX manuals and SHELX inst

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

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 mac

Re: [ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

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? Che

[ccp4bb] Is there a bulletin board (similar to ccp4bb) for small molecule crystallography

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 "*