[gmx-users] Carboxylate OPLS-AA parameters
rankinb at purdue.edu
Sun Jan 26 03:11:43 CET 2014
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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