Hatuey, Probably the easiest way is to produce Gaussian-type cube files which the isosurface command in Jmol can handle. The partial charges from a Mulliken population analysis are a very unreliable measure of the electrostatic potential of a system.
I have had a quick google and this page seems to show how to do this for PC-GAMESS: http://classic.chem.msu.su/gran/gamess/cube.html. Of course you really need two cube files, one containing the electrostatic potential and one containing the electron density. The electron density is used to provide an isosurface to map the electrostatic potential on to. Once you have your two cube files you can then use something like: isosurface "DENS.cube" COLORSCHEME rwb COLOR ABSOLUTE -0.5 0.5 MAP "EPOT.cube" to plot up your files in Jmol. Hope this helps. If you get stuck with manipulating the cube files just let me know. Andy ================================== Dr Andrew R. Turner Research Computing Officer e: [EMAIL PROTECTED] t: +44 (0)131 650 7748 w: http://www.eastchem.ac.uk/rcf icq: 370-899-715 p: School of Chemistry University of Edinburgh EH9 3JJ ================================== Quoting Bob Hanson <[EMAIL PROTECTED]>: > 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 > > -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
