I am now thoroughly confused. I have read papers that report the OPLS-AA sigma and epsilon values, as well as atom charges. The latter charges match those in the ffoplsaanb.itp file. I am not doing any fancy simulations and only want to compare basic information between simulations of butanoic acid and butanoate. I already have the topology file for butanoic acid and just want to determine the change in the number of water molecules in the first coordination shell when going from a neutral to negatively charged molecule.
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