Ok, thanks for the info, Angel :o) Bob, clarification please?
I've just found an intriguing paper indeed, "Fast calculation of van der Waals volume as a sum of atomic bond contributions and its application to drug compounds" by Zhao, Abraham and Zissimos (J. Org. Chem. 2003, 68, 7368-7373). They describe a method of calculating the vdW volume using utterly trivial maths - so simple they actually test it in an Excel spreadsheet! Incredibly it seems to work to a high accuracy; examples they provide show deviation from the MacroModel calc'd value (the long but accurate calculation method) of at most ~19 Angstroms. Very happy they've discovered this! David 2009/9/2 Angel Herráez <[email protected]>: > David, I remebmer reading of a recent feature in Jmol that offers the > volume inside an isosurface. Maybe that can be extended or matched to > a vdW surface (there are many options in the isosurface command) > > Surely Bob will tell you, but you can follow that line --and let us > know :-) > > ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
