Thanks Bob and Otis, I was hoping to find a simple way to generate a mep mapped isosurface and was thinking that since I had already done a UFF minimization on the molecule all I needed was the partial atomic charges, which as I now know is not a default method for UFF (it does not include partial atomic charges by default and I have not been able to find them yet). Can I at least retrieve the UFF atom types? If so I can use them to assign partial charges from an external file.
Thanks, Rick -------------------------------------- Dr. Richard Spinney The Ohio State University Department of Chemistry 144 Celeste Laboratory 120 West 18th Ave Columbus, Ohio 43210 email: [email protected] Phone: (614) 247 - 6847 Fax: (614) 292 - 1685 ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
