Issue with J scaling and Decoupled NMR Spectra #53
Description
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?