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
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