[gmx-users] Carboxylate OPLS-AA parameters

[rankinb]

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.  

Thanks.   

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