On Wednesday 26 November 2003 22:34, Miguel Howard wrote: > > Thus, a force field can be used to generate 3D coordinates. > > Do these 3d coordinates define a closed surface?
A force field is not like an electric field... it's a field in multidimensional space representing the energy of a 3D conformation of the molecule... in other words, the generated 3D coordinates are simply atomic coordinates... the force field is just that maths used to calculate them... > I am wondering whether or not these calculations should be made in the > context of CDK. > > Perhaps the JmolModelAdapter can be extended to allow one to pass sets of > coordinates that define a shape. That would allow Jmol to display the > orbital calculations that are already part of CDK. IIRC, the force field will be part of CDK, but I guess the cvs write access is needed to add menu's to Jmol?? But maybe, the developer can better make a plugin for it? Then he does not need Jmol write access at all... Egon ------------------------------------------------------- This SF.net email is sponsored by: SF.net Giveback Program. Does SourceForge.net help you be more productive? Does it help you create better code? SHARE THE LOVE, and help us help YOU! Click Here: http://sourceforge.net/donate/ _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
