[gmx-users] Carboxylate OPLS-AA parameters

kahlen at mpip-mainz.mpg.de kahlen at mpip-mainz.mpg.de
Sat Jan 25 18:52:03 CET 2014

Hi Blake,
I think the “appropriate” LJ parameters for the carboxylate group  
depend on the counter-ion and on the specific details that you want to  
study. There is a paper by Project (J Comput Chem 29: 1163–1169, 2008)  
that focuses on the interactions of peptide side-chains with calcium  
ions which presents some optimised OPLS-AA LJ parameters for the  
interactions between calcium ion and the oxygen atoms of the  
carboxylate group. I myself have tried to further optimise these  
parameters as well (manuscript under review).

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