[gmx-users] Calculating number of water molecules involves between dimer protein.

[Mark Abraham]

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