Re: L-J parameters for Calcium ion

[stoutepf ( ( at ) ) chemsci1.es.dupont.com (Pieter Stouten)]

 Hi Jian,
 >I am trying to do some MD simulations involved Calcium ions, but I cannot
 >find the parameters (sigma and epsiron) of the LJ potential for the ion.
 >Could anyone provide me these parameters or give me a hint so that I can
 >find these data.
 >
 Check out: L.J. Bartolotti, L.G. Pedersen & P.S. Charifson, "Long Range
 Nonbonded Attractive Constants for Some Charged Atoms", J. Comp. Chem.,
 Vol. 12, No. 9, 1125-1128 (1991).
 These parameters work well in simulations (claims based on FEP calculations
 of hydration free energies). For calcium it gives C6 = 2.58 kcal A^6/mol
 and C12 = 35.8 kcal A^12/mol. The paper gives C6 parameters for other metal
 ions (Li, Na,K,Rb, Cs, Be, Mg, Sr, Ba, Al, Sc, Cr, Mn, Fe, Cu, Zn, Ga, Ge,
 Se, Ru, Ag, Cd, In, Sn, Eu), too, but not always C12 parameters. However,
 the authors present a simple scheme to calculate C12 parameters from the
 corresponding C6 parameters.
 Hope this helps. Cheers, Pieter.
 Pieter Stouten, Senior Research Scientist    ||
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