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 Linux flavour here is
Alma Linux 9, not Debian).
Fred.
On 12/03/2024 10:56, David Waterman wrote:
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
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MedChem, 1st F. Medicine, Charles University
BIOCEV, Vestec, Czech Republic
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