On 25/11/2010 16:33, Prashanth Athri wrote: > When I convert to gr96 (gromos), all distance are off by a factor -- > the molecule is expanded. I think this might be becauseGromos uses > nanometers as its units (not anstroms), Babel is probably not > factoring this in? Or maybe I am missing something.
I think you can use either. Briefly: obabel -L gr96 or at greater length: http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/tags/openbabel-2-3-0/src/formats/gromos96format.cpp?revision=4275&view=markup Chris ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
