Reinhold Stoermann wrote: >Hello again, > >as far as I have seen from the jmol documentation there is no support >for coloring a molecular surface according the molecular lipophilic >potential (MLP). > >Chime provided a method to do that, probably by assigning a >lipophilicity value to each atom, but I'm ignorant of the detail of the >computation. Anyway, the lipophilicity values for the atoms did not have >to be provided with the file for the molecule. > > > if you find out how Chime did this, or better, how it SHOULD be done, we can probably implement something simple in Jmol. If you find other software that can deliver atom-based data, you can use the DATA command or other methods to assign a molecular atom-based property and then display that using color applied to a molecular surface, much like is done with temperature.
>(using the keywords "color [surfacename] mlp") > >Is there a way to do the same in Jmol? Did I just overlook it in the >documentation? > >Dr. Reinhold Störmann >Bioorganic Chemistry >Center for Environmental Research & Technology (UFT) >Leobener Str. >D-28359 Bremen > >------------------------------------------------------------------------- >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
