Re: [Jmol-developers] force field development

[Miguel H. <mt...@mt...>]

> Thus, a force field can be used to generate 3D  coordinates.

Do these 3d coordinates define a closed surface?

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.


Miguel