Yes, yes, I know. After all, I do work for the company. Why WOULDN'T I use the program?! The development of nanoENGINEER-1 is going tremendously well. Now on the verge of another alpha release, I decided, in the interest of seeing what kind of imagery functionality the package might benefit from, to see if I could make the old Nanotech Gallery happen with the new software.
I could not be happier with the results.
The problems to date are all with Povray. That is, my amateur understanding of it. As an order of alignment, I was doing all of my graphic work with VMD, which is still the method of choice for biomolecular images (mostly because I'm still using NAMD/Charmm for my occasional forays into drug development). It's a tall order to replicate the quality of graphics VMD is capable of, but it's clear (to me, anyway) that nE-1 is more than up to the challenge.
Welcoming 2006 with a bang. Or the molecular foundations for a bang, anyway. In the Journal of Physical Chemistry A (J. Phys. Chem. A 2006, 110, 1951). The experimental results were provided by TeraView, Ltd., solid-state calculations with DMol3 from Accelrys.
D. G. Allis, D. A. Prokhorova, and T. M. Korter
Abstract: The experimental solid-state terahertz (THz) spectrum (3-120 cm-1) of the beta-crystal form of the high explosive octahydro – 1,3,5,7 – tetranitro – 1,3,5,7 – tetrazocine (HMX) has been analyzed using solid-state density functional theory calculations. Various density functionals (both generalized gradient approximation and local density approximation) are compared in terms of their abilities to reproduce the experimentally observed solid-state structure and low-frequency vibrational motions. Good-to-excellent agreement between solid-state theory and experiment can be achieved in the THz region where isolated-molecule calculations fail to reproduce the observed spectral features, demonstrating a clear limitation of using isolated-molecule calculations for the assignment of THz frequency motions in molecular solids. The deficiency of isolated-molecule calculations is traced to modification of the molecular structure in the solid state through crystal packing effects and the formation of weak C-H…O hydrogen bonds.