> Has anyone worked on supporting NOCV deformation densities in ADF 2012 TAPE41 > files? The format seems straightforward, but it's not currently supported in > openbabel and conversion to a cube file gives an error.
The answer, obviously is no. If you can get a list of interesting densities/data in TAPE41 files, it's not hard to adapt the parser to read, e.g. NOCV. But I use ADF very infrequently, so I don't keep up on these new features. > If I understand correctly, the format seems to be the same as SCF orbitals > > From the manual > NOCV > Dens_A number*(occupation number) > (total nr. of points) If you're willing to work from the SVN trunk and compile a new binary of Open Babel, I can definitely hack that. -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
