Hi to everyone. Sorry for misstyping - english is not my native language.
So, I have an issue. I need to calculate potential energies of fulleren C60 and fullerenol C60OH42. In this case I am using Avogadro v1.1. What kind of force feild should I choose? Actually I've tried all of them. GAFF - works perefect, but calculated energy is about 350Mj/mol Ghemical - is ok, but as I've saw, this one is not an appropriate force field for my case. MMFF94(s) failed to setup in some cases. UFF - works perefect, calculated energy is about 2,8Mj/mol, but spheric shape of milecule become shrinklike. After all I need to say, that I have not connection with molecular dynamics, but I need to do this computations. My science work more appleid, I am "mining" fullerens and manufacturing its derivatives. Thanks for all appropriate help! -- View this message in context: http://forums.openbabel.org/Fulleren-energy-calculatuion-tp4659123.html Sent from the openbabel-devel mailing list archive at Nabble.com. ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
