Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Issue with J scaling and Decoupled NMR Spectra #53

Open
ph283804 opened this issue May 18, 2024 · 0 comments
Open

Issue with J scaling and Decoupled NMR Spectra #53

ph283804 opened this issue May 18, 2024 · 0 comments
Labels
bug Something isn't working

Comments

@ph283804
Copy link

It is currently not possible to simulate "pure-shift" NMR Spectra if couplings have been calculated for an element.

After a censo job with all NMR options ticked "yes" (Couplings = on, Shieldings = on, 1H, 13C, 19F, 29Si, 31P all on), if a pureshift 13C NMR Spectrum is desired (only chemical shifts, not couplings), I could not find a way to reliably generate one yet.

I have attempted:

Setting J = off in .anmrrc, results in the shifts being averaged but no x/y spectrum file (anmr.dat) is generated

setting -cscal to 0, results in the same spectrum as if cscal is untouched, it seems that this scaling factor is not working in general

setting -mss to 0 (in an attempt to trick anmr into just not doing any coupling), results in anmr error "stupid input"

Calling the -onlyshifts option, also does not generate an anmr.dat file.

Am I doing something incorrectly?

@ph283804 ph283804 changed the title Decoupled NMR Spectra Issue with J scaling and Decoupled NMR Spectra May 18, 2024
@lmseidler lmseidler added the bug Something isn't working label Oct 7, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

2 participants