> 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)?
Mike, I *suspect* that added them will be easy. I am not a chemist and am not familiar with these parameters. You need to give me a little more background information ... 50 words or less. Are they general parameters that describe the entire model? Or are they specific to a single atom? Or are they specific to a single bond? Or something else? Miguel ------------------------------------------------------- This SF.Net email is sponsored by: IBM Linux Tutorials Free Linux tutorial presented by Daniel Robbins, President and CEO of GenToo technologies. Learn everything from fundamentals to system administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
