I don't know a lot about MEP, but the basic idea is that you need an n x n x n grid of charge values. Jmol will construct this grid if given point charges just using a simple q1q2/r idea, but I am not certain that that is the best way. So look for
a) a list of atomic charges that are used as the basis for the MEP. I can make Jmol read these. b) a BIG file of perhaps 80 x 80 x 80 points, suitable for plotting using an isosurface. Jmol could be tweaked to read these. Bob Hatuey wrote: >Hi everyone, > >I would like to know how to plot the Electrostatic Molecular Potential >from calculations using GAMESS family (GAMESS, PC GAMESS, WinGAMESS). > >I read the GAMESS documentation and there is a group ($ELPOT) to >calculate the electrostatic potential. In the output I have info about >the total Mulliken and Lowdin atomic populations and charges and info >about the electrostatic calculation (the $NPRINT was set equal 9 to >get the maximum output possible). > >When I load the GAMESS output file in JMol and try to plot the MEP >(using "isosurface MEP" command) I get the error: "No partial charges >were read from the file...". > >Questions: > >1-) How to setup GAMESS in order to let JMol plot the MEP? > >2-) Is there a way to create a file similar that obtained with >MOPAC2007 (using GRAPHF keyword) with all the information about MO, >MEP, etc? > >My JMol version is 11.5.38 > >Regards, > >Hatuey > >------------------------------------------------------------------------- >This SF.net email is sponsored by: Microsoft >Defy all challenges. Microsoft(R) Visual Studio 2008. >http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
