Bug fixed. I'm not convinced that WRITE ISOSURFACE has ever written correct files for isosurfaces created using the MINSET or POCKET options.
By the way, Karl, I recommend NOT including the "sasurface" keyword in your isosurface pocket command, or if you do, use "sasurface 0". When you use sasurface just by itself it adds 1.2 Angstroms to the Van der Waals radius. That's fine for an overall approximation of the molecular surface, but it doesn't really give (in my opinion) the appropriate sense of how large a cavity is. The real cavity size is better represented by the Van der Waals surface, I think. Bob Karl Oberholser wrote: > Hi All, > Up until about a month ago I successfully made surfaces from jvxl > files that I copied from the console using the show command. Since > that time the surfaces generated from the jvxl files are not the same > as the original computed surface. The jvxl files made before that > time still generate the correct surface. The link below contains two > examples. > > http://www.messiah.edu/departments/chemistry/molscilab/jtat_080120/acetylcholinesterase/testing/chapter.htm > > Karl > > >------------------------------------------------------------------------ > >------------------------------------------------------------------------- >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
