Dear all
I'm working with a magnesium containing enzyme and I would like to try
QM/MM MD with a semiempirical method.
I found two paper about an AM1 parameterization that seems good for my system.
Kwangho Nam,Qiang Cui,Jiali Gao,and Darrin M. York. Specific Reaction
Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer
Reactions: H, O, and P Atoms. J. Chem. Theory Comput., 2007, 3 (2),
pp 486–504
and
Imhof, P.; Noé, F.; Fischer, S.; Smith, J. C. J. Chem. Theory Comput.
2006, 2, 1050– 1056
Actually, these parameters have been successfully used by the York
Group also in a recent work, J. Chem. Theory Comput., 2011, 7 (1), pp
1–3.
How can I use this parameter in amber? Is it the possibility to add
this parameters?
Thanks a lot
Jacopo
--
Jacopo Sgrignani PhD
CNR-IOM-Democritos National Simulation Center
c/o International School for Advanced Studies (SISSA/ISAS)
via Bonomea 265,
34136
Trieste
Italy
email: sgrigna.sissa.it
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Received on Wed Mar 07 2012 - 03:30:02 PST
