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Article ID: 545 - Last Modified: December 4, 2010

Where did the OPLS_2005 metal ion parameters came from? Metals aren't discussed in the Jorgensen JACS 1996 paper. Were they added later?

The vdW parameters for metal ions were taken from the UFF force field. Please refer to A. K. Rappe; C. J. Casewit; K. S. Colwell; W. A. Goddard III; W. M.Skiff; "UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations", J. Am. Chem. Soc. 114, 10024-10035 (1992).

Keywords: reference, transition metal parameterization

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