Too many words ... I don't understand :-) Are these properties specifically per atom? Or general to the entire model?
Miguel > Hi Miguel, > > OK, so the output file has some lines that look a bit like this - > one for each atom: > ... > Calculating GIAO nuclear magnetic shielding tensors. > SCF GIAO Magnetic shielding tensor (ppm): > 1 C Isotropic = 126.6540 Anisotropy = 21.4588 > XX= 119.2320 YX= 2.2126 ZX= -0.5824 > XY= 1.7272 YY= 138.4056 ZY= 6.3864 > XZ= -1.5981 YZ= 7.0991 ZZ= 122.3243 > Eigenvalues: 117.7671 121.2349 140.9598 > 2 C Isotropic = 25.5825 Anisotropy = 100.8347 > XX= 3.0461 YX= 33.1351 ZX= -63.5814 > XY= 39.6564 YY= 27.3781 ZY= 16.4905 > XZ= -61.6212 YZ= 10.3607 ZZ= 46.3234 > Eigenvalues: -58.0816 42.0235 92.8057 > ... > 17 H Isotropic = 26.2132 Anisotropy = 13.5495 > XX= 33.4604 YX= 2.6961 ZX= 4.6178 > XY= -0.6098 YY= 26.5118 ZY= 2.2945 > XZ= 4.8633 YZ= 3.5607 ZZ= 18.6673 > Eigenvalues: 16.6260 26.7674 35.2462 > ... > > I'm looking to > - extract the value for "Isotropic" (probably just for C and H) > - scale by a number depending on the atom type > - produce these numbers in a list, or show on the structure next to the > relevant atom > > > Thanks, > Mike >> -----Original Message----- >> From: Miguel [mailto:[EMAIL PROTECTED] >> Sent: 31 March 2004 10:33 >> To: [EMAIL PROTECTED] >> Subject: Re: [Jmol-users] Add NMR parameters to "measurements" >> >> >> > 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 >> > -------------------------------------------------- Miguel Howard [EMAIL PROTECTED] c/Pe�a Primera 11-13 esc dcha 6B 37002 Salamanca Espa�a Spain -------------------------------------------------- telefono casa 923 27 10 82 movil 650 52 54 58 -------------------------------------------------- To call from the US dial 9:00 am Pacific US = home 011 34 923 27 10 82 12:00 noon Eastern US = cell 011 34 650 52 54 58 6:00 pm Spain -------------------------------------------------- ------------------------------------------------------- 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_id70&alloc_id638&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
