On Thursday 13 July 2006 07:22, Bob Hanson wrote: > Does anyone have experience implementing a Gasteiger charge calculation? > > I will try to take a look at > > J.Gasteiger and M.Marsili: Tetrahedron Vol. 36. , pp. 3219-3288 (1980) > > and see if there is any chance we can do this.
Miguel Rojas is working on this for the CDK. It is *not* trivial, i.e. the GM sigma are not overly difficult and the algorithm is published (the citation you give). This is not the case for the pi-charges (for delocalized electron systems), which are rather non-trivial, and the algorithm is not published in mainstream journals (there are actually two algorithms for the pi-charges). *And* one should not be using just sigma charges. If you want to be able to calculate these charges, it's time to have a look at Bioclipse, which has the full Jmol inside (10.2 at this moment) with scripting language, and with access to the CDK library. Egon -- CUBIC blog: http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
