> The following informations could be useful: > 1) I exported the file directly from Material Studio > 2) The problem seemsto be size dependent, i.e. conversion works if I cut > down the structure to 150 atoms
I suspect this isn't a specific problem with "car" format, rather with bond/aromaticity perception in systems with lots of fused rings. So if you're looking at a zeolite or diamondoid structure, for example, the computational time goes up dramatically. You can short-circuit this. For example, since you're converting to XYZ, you don't need the bonds: babel -H car car Accelrys/MSI Biosym/Insight II CAR format Read Options e.g. -as s Output single bonds only b Disable bonding entirely So what you'd want to do is something like this: babel file.car -ab file.xyz This will convert from CAR to XYZ without attempting bond perception. (I suspect the slow part isn't bond perception, rather the default option of attempting to perceive multiple bonds.) Hope that helps, -Geoff ------------------------------------------------------------------------------ Protect Your Site and Customers from Malware Attacks Learn about various malware tactics and how to avoid them. Understand malware threats, the impact they can have on your business, and how you can protect your company and customers by using code signing. http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
