We have been experimenting with full-colour 3D printing of molecular objects. I thought I might here share some of our observations. Firstly, I list the software used:
My first attempt was to 3D print a molecular orbital; in fact the one shown in this post. To be printable, a 3D object must be fully connected, in other words not contain any disconnected components. To ensure this is true for a molecular orbital, one has to select a very low isosurface threshold; 0.005 au in this case. The orbital is computed as a Gaussian cube, and converted to a .wrl file as follows
isosurface sign color yellow green cutoff 0.005 "144.cub"write model.wrlset exportScale 8.0 exportscale against the resulting printing price to get the desired result (by trial and error, but perhaps there is a more systematic way of doing this?). One of my colleagues (Paul) has had this sort of thing printed to about 25cm in size for about this price, and the model seems reasonably robust to physical handling. It may also benefit by fine-tuning of the bond radius; thicker would clearly be stronger.‡If anyone reading this post has their own experience of 3D colour printing of chemical models, do please post comments here. And I dare say that in a few years time, students will simply press the “3D print” button on the tablet they are using to view lecture notes to get a copy. Mind you, I am somewhat ambivalent about such a process, having spent the last twenty years trying to discourage students from using the “2D print” button on their computer. Will I eventually come to adopt the same attitude to 3D print (if you click on the MO image above, you will get a virtual 3D model instead of a physical one).
‡ The width of a bond can be set using the Jmol command: set bondRadiusMilliAngstroms 300
This post has been cross-posted in PDF format at Authorea.
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Afternoon all,
Just wanted to contribute a little bit of info about our institution, as we work heavily with molecular models using 3D printing technology and might be a useful resource for those reading this article.
At the MSOE Center for BioMolecular Modeling (http://cbm.msoe.edu/) we use Jmol, Pymol, VMD, Chimera, and other molecular visualization programs to create full-color 3D printed physical models of protein and molecular structures. These materials go directly into high school and undergraduate classrooms for educational purposes - including through our grant-funded "lending library", where educators can borrow our models free of charge.
We have also created physical models using X-ray and MRI data, including hips, brains and other macroscopic objects.
Happy modeling everyone!
-Mark Hoelzer
MSOE Center for BioMolecular Modeling