--- molecular electrostatic potentials ---------------------------------- *WE NEED TESTERS TO TAKE A CLOSE LOOK AT THIS.*
Jmol 10.9.63 introduces <b>isosurface MEP</b>, with which you can display molecular electrostatic potentials. These potentials are calculated from partial charge data present in a file; Jmol cannot calculate these charges. # Just the MEP: load CH3F.smol;isosurface delete resolution 6 mep load C6H6.smol;isosurface delete resolution 6 mep # MEP mapped onto a surface: load CH3F.smol;isosurface delete resolution 6 solvent map mep load C6H6.smol;isosurface delete solvent map mep load C6H6.smol;isosurface delete resolution 3 solvent map mep # This one may take some time: load C6H6.smol;isosurface delete resolution 6 solvent map mep # Though somewhat slow, these can be saved as JVXL files: console on;show isosurface # and then loaded instantly: load C6H6-mep.jvxl;isosurface "" --- Hi Bob, I took a look at the two examples of MEPs you have at: http://www.stolaf.edu/academics/chemapps/jmol/docs/examples-11/new.htm Very nice, the benzene mapped surface compares very well to one I have of the electrostatic potential surface mapped onto the electron density surface from Gaussian (http://undergrad-ed.chemistry.ohio-state.edu/Carey5th/Ch11/ch11-1.html), the same basic information. Although I don't have CH3F it compares well to CH3Cl (http://undergrad-ed.chemistry.ohio-state.edu/Carey5th/Ch04/ch4-2-2.html). I think your method works well. Will it support other files formats which include partial charges? Rick Spinney ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
