On Mon, Nov 7, 2011 at 12:50 PM, Geoffrey Hutchison <[email protected]> wrote: > > On Nov 7, 2011, at 12:45 PM, David Lonie wrote: > >>> I'm open to suggestions -- I'd like to include as many molecular crystals >>> without picking up carbonates or carbides. >> >> I see what you're saying. Perhaps we could screen for elements besides >> C,H,N,O,S -- If all atoms are common organic elements, it is probably >> just a molecular packing and we can stick with the primitive >> structure, but if there are, say, transition metals, present then the >> full cell is probably of interest. > > That doesn't work so well. Consider ferrocene, or any organometallic > (molecular) catalyst. This is why I recommend a certain number of carbons in > the primitive cell -> probably a molecular crystal.
I guess my question is: when is the full cell of interest, and when is unfilled cell desired? The way I'm thinking about it, if it is just a simple organic molecule then the unfilled cell will suffice. If there's anything else going on besides VDW/H-bonding in a simple organic crystal, then I'd want to see the full structure (this includes organometallics). As you mention, carbonates etc will pose a problem otherwise. I'd rather make the mistake of filling a cell when the unfilled cell is sufficient then the other way around. Is the problem with a filled molecular crystal cell just that it's difficult to see what's going on (too much info)? If so, I think that some of the visualization tricks I've been working on for intercellular bonding may be a better solution, instead of presenting an unfilled cell. (I have plans to add improved intercell bond visualization in the coming months. I'll post an update once I have some stable code.) Dave ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
