Egon wrote: >> Q: Is there really any need to have a vanderWaals surface? > > Isn't that just the 'spacefill 100%' model?
Looking from the outside ... Yes, a vanderWaals surface would be exactly the same as a 'spacefill 100%' model. One of the features of a 'surface' is that one could use slab to cut away the front and look inside the surface. Q: Is there a *good* reason why one would want to go inside a vanderWaals surface instead of simply using 'spacefill 100%' ? Hens wrote: > The vanderWaals surface is useful to colour-code other information on it. > In Chime one can display the electrostatic potential (ESP) or the > lipophilicity on the vdw-surface. I thought that this was generally done with a Connolly/Solvent-accessible-surface rather than a vanderWaals surface. I am working on implementing a Connolly surface. The solvent probe size is adjustable. But I am trying to avoid writing code to handle the case where the probe size == 0 .... a vdw surface. I plan to support different coloring methods, as you mentioned above. Miguel ------------------------------------------------------- This SF.Net email is sponsored by: IntelliVIEW -- Interactive Reporting Tool for open source databases. Create drag-&-drop reports. Save time by over 75%! Publish reports on the web. Export to DOC, XLS, RTF, etc. Download a FREE copy at http://www.intelliview.com/go/osdn_nl _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
