On 30/07/2010 22:15, [email protected] wrote: > I have run a relaxed potential energy dihedral scan in Gaussian03, and > I am interested in extracting the twelve resulting optimized > structures from my gaussian output file. Is there any way of doing > this with Open Babel? I've tried a variety of commands, but every time > I manage to extract only one structure, with the accompanying messages: > "1 molecule converted > 123 audit log messages"
The output molecule from gaussianformat contains several sets of conformers. I don't know enough to know whether these are of any relevance to you. The option --writeconformers will output these as separate molecules, but has only recently been added to the development code. Chris ------------------------------------------------------------------------------ The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
