[gmx-users] Carboxylate OPLS-AA parameters

rankinb rankinb at purdue.edu
Sun Jan 26 20:51:21 CET 2014

After looking at the parameters used for Asp and Glu, I have found that those
are the ones I identified to use for my simulations of carboxylates. 
However, there is no terminal methyl group on Asp or Glu, like there is on a
linear carboxylate.  So, do you think it would be acceptable to use a
terminal C atom, head group carbon atom, and head group oxygen atoms that
are specific for carboxylates, but use carbon and hydrogen atoms for the CH2
groups that were developed for alcohols?

I don't see any other way to do this such that the total charge will be -1.

Purdue University
Department of Chemistry
Ben-Amotz Research Group
PhD Candidate 

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