Dear all, I need to calculate electrostatic potential (ESP) derived atomic charges. I did geometry optimization with MMFF94s force field. Is it also important to do rotor search in order to minimize the molecule?
Another question that I have is if rotor search should be done before or after geometry optimization. Probably the important thing is to choose the lower energy structure independently if rotor search was did before or after geometry optimization. Is rotor search also adequate for aromatic compounds like coumarin? Kind regards, Anna -- View this message in context: http://forums.openbabel.org/Doubts-regarding-random-rotor-search-tp4657231.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Android apps run on BlackBerry 10 Introducing the new BlackBerry 10.2.1 Runtime for Android apps. Now with support for Jelly Bean, Bluetooth, Mapview and more. Get your Android app in front of a whole new audience. Start now. http://pubads.g.doubleclick.net/gampad/clk?id=124407151&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
