> > I am trying to create an index file to get interaction energies between > hexane (C6H14, 20atoms) molecules. I have 125 hexane molecules in my > system. > To do this how should I define my index groups. Should I include all 125 > molecuels in index file? now I have only the first 20 atoms (first > molecule).. > > To get the total interaction energy among your hexanes, all atoms of all C6H14's should be listed in the NDX file, e.g. 125 * 20...
Good luck. Dr. Vitaly Chaban
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