Subject: Re Europium force field parms
Date: Mon, 11 Mar 2002 11:52:40 +0000
From: Marc Baaden


Hi,

somehow my message made it to Peter, but not to the rest of the list,
so here it is again:

>>> "Peter Gannett" said:
>> Does anyone have force field parameters for Europium(III) or have some reas
onable suggestions (ie other lanthanides).

Dear Peter (and all others),

while I was in George Wipff's lab, we did some MD simulations and FEP
calculations with AMBER, investigating Lanthanide complexes with
some common ligands like calixarenes or pyridine-dicarboxamide derivatives.
The parameters we used were derived from hydration free energies
published by van Veggel & Reinhoudt in Chem. Eur. J., 1999, 5, 90-95.

We tested their initial set of parameters and a slightly modified one. More
details can be found in

M. Baaden, F. Berny, G. Wipff and C. Madic; "A molecular dynamics and
quantum mechanics study of M3+ lanthanide cation solvation by acetonitrile:
the role of cation size, counterions and polarization effects investigated.",
J. Phys. Chem. A, 104, 2000, 7659-7671.


Further references include

L. Troxler, M. Baaden, V. B\xf6hmer and G. Wipff; "Complexation of M3+
lanthanide cations by calix{4}arene-CMPO ligands: a molecular dynamics
study in methanol solution and at a water / chloroform interface.",
Supramol. Chem., 12, 2000, 27-51.

M. Baaden, M. Burgard, C. Boehme and G. Wipff; "Lanthanide cation binding
to a phosphoryl-calix{4}arene: the importance of solvent and counterions
investigated by molecular dynamics and quantum mechanical simulations",
Phys. Chem. Chem. Phys., 3, 2001, 1317-1325

If you want (much) more details, take a look at my PhD thesis, which can be
downloaded from www.marc-baaden.de under the info menu (the direct links are
http://marc.free.fr/PhD_vol1.pdf and http://marc.free.fr/PhD_vol2.pdf).

Here are both sets of parameters that I used for La3+, Eu3+ and Yb3+:


PARAMFILE PhD Thesis Marc Baaden 250800
MASS
EU 151.96
LA 138.91
YB 173.04

NONBD
EU 1.852 0.05 set2 value, use 1.650 0.05 for set1 LA 2.105 0.06 set2 value, use 1.875 0.06 for set1 YB 1.656 0.04 set2 value, use 1.475 0.04 for set1
END

Best regards,
Marc Baaden