Hello!
You can start with the parameters available from:
Empirical Force Fields for Biologically Active Divalent Metal Cations in
Water
C. Satheesan Babu and Carmay Lim
J. Phys. Chem. A, 2006, 110 (2), pp 691–699
*DOI: *10.1021/jp054177x
Remember that Cu2+ with different ligands will have different parameters.
Best way is to start with an x-ray model and use those parameters (use the
bond distance, angles, etc) in your simulations. If no x-ray structure is
available, do an ab-initio simulation and start from there.
Hope it helps.
Rodrigo.
------------------------------------------
PhD Student
Depto de Fisicoquímica
Instituto de Química
Universidad Nacional Autónoma de México
2010/9/30 babak minoofar <babak_minoofar.yahoo.com>
> Dear AMBER users,
> Does anybody have the amber force filed parameters of Cu2+ cation who can
> send it to me?
>
> Thanks in advance
> Babak
>
>
>
>
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Received on Thu Sep 30 2010 - 06:00:05 PDT
