From: <Mic...@as...> - 2004-03-31 09:23:36
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Hi, I'm running NMR chemical shift calculations in gaussian98. I can fish the isotropic chemical shifts from the output file and do the necessary scaling. Can you say whether it'd be a big effort to get these numbers read from within Jmol, and shown on the structure as measurements next to the appropriate atom, or possibly in a list (including atom numbers)? Thanks, Mike Mike Bernstein AstraZeneca Charnwood |