Hello,
This may seem like an elementary question, but I am wondering how to determine the pore space based on the diameter of a sphere.  I work with metal-organic frameworks and I know this can be done based on previous work.  I can add an atom into the middle of the pore, but do not know (1) how to tell when the sphere (atom) is in contact with the framework, (2) how to enlarge the sphere to go to maximum size and (3) how to determine the diameter of the sphere once it is at the maximum size that will not contact with the framework.

Any help would be greatly appreciated. I couldn't find it on the on-line help or the threads here.

Thank you very much,

-Bene