On 6/09/2012 3:56 PM, Rajiv Gandhi wrote:
I want to calculate the time dependence of the average number
of interfacial water molecules in dimer protein ( example hemoglobin),
In experimental results proposed that the water molecules get
increase/decrease on time scale manner. Is't possible to show up this
process in MD simulation studies.
Sure. You just need to come up with a geometric definition for
interfacial and see what happens over a trajectory.
Mark
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