On 6/30/2010 4:50 PM, Robert Hanson wrote: > I'm not having that problem at all with my Spartan files. I look at a > vibration: > > frame 3; vibration on > > then go back to frame 1 and check the MO: > > frame 1; MO HOMO > > Works fine. Certainly Jmol is never "no longer able to access Frame 1". > Maybe you are just not going back to frame 1?
I have incorrectly assumed that turning off vibrations restores model 1 (one with surface data). I think I understand the logic behind this behavior now. [...] > > I have a Spartan question: How do you construct an energy profile plot > that allows you to easily correlate specific conformations to specific > energies (as for example with butane)? I can do that in Sygress/CaCHE > or using Spartan files with my Jmol/Google plot page, but is there > some way of doing that directly in Spartan? > > Bob I am guessing that you would like to have a "clickable" (or otherwise interactive) graph linking (let's say) energy values with specific conformers. I do not know how to do that. Spartan provides a convenient spreadsheet function that allows one to collect energy data as a function of torsional angle and plot them (or even fit the data). A demonstration case is in the Spartan 08 "Tutorial and User Guide" (p. 98). PM ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
