Good afternoon, I installed Openbabel on my Windows 7 laptop. I could minimize a molecule by
obabel input.sdf -O output.sdf --minimize but when I tried to use a different forcefield by obabel input.sdf -O output.sdf --minimize -ff MMFF94 or "-ff Ghemical" or "-ff MMFF94s" it complains that it 'Cannot read input format "" for file "MMFF94". What am I missing? Probably I need to correctly set the environment variables LD_LIBRARY_PATH , BABEL_DATADIR , BABEL_LIBDIR ? What should I set them to be? Thank you. Ling -- View this message in context: http://forums.openbabel.org/forcefield-setting-tp4656179.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
