[gmx-users] MD Simulation of Calcium with protein
jalemkul at vt.edu
Tue Jan 15 12:05:57 CET 2013
On 1/15/13 5:49 AM, Devika N T wrote:
> I would like to know the protocol to be followed for performing MD
> for calcium with protein (Calmodulin)
> Can I follow the same protocol which is followed for a protein?
Probably, as long as the force field you choose can deal with calcium (most
can). The only special thing to do would be to couple the Ca2+ ions to the
protein for the purpose of temperature coupling, which requires a custom index
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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